benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine

C42H38Cl2N8O6 — CID 161447187

IUPACbenzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine
SMILESCNc1cc(Cl)ncn1.Cc1ccc(C(=O)OCc2ccccc2)cc1N=C=O.Cc1ccc(C(=O)OCc2ccccc2)cc1NC(=O)N(C)c1cc(Cl)ncn1
InChIInChI=1S/C21H19ClN4O3.C16H13NO3.C5H6ClN3/c1-14-8-9-16(20(27)29-12-15-6-4-3-5-7-15)10-17(14)25-21(28)26(2)19-11-18(22)23-13-24-19;1-12-7-8-14(9-15(12)17-11-18)16(19)20-10-13-5-3-2-4-6-13;1-7-5-2-4(6)8-3-9-5/h3-11,13H,12H2,1-2H3,(H,25,28);2-9H,10H2,1H3;2-3H,1H3,(H,7,8,9)
InChIKeyWAAXZVOAUNXZHZ-UHFFFAOYSA-N
MW821.72 g/mol
LogP8.95
Rot. Bonds10

About benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine

benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine (PubChem CID 161447187) has the molecular formula C42H38Cl2N8O6 and a molecular weight of 821.72 g/mol. Its IUPAC name is benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Namebenzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine
PubChem CID161447187
Molecular FormulaC42H38Cl2N8O6
Molecular Weight821.72 g/mol
Exact Mass820.23
IUPAC Namebenzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine
SMILESCNc1cc(Cl)ncn1.Cc1ccc(C(=O)OCc2ccccc2)cc1N=C=O.Cc1ccc(C(=O)OCc2ccccc2)cc1NC(=O)N(C)c1cc(Cl)ncn1
InChIInChI=1S/C21H19ClN4O3.C16H13NO3.C5H6ClN3/c1-14-8-9-16(20(27)29-12-15-6-4-3-5-7-15)10-17(14)25-21(28)26(2)19-11-18(22)23-13-24-19;1-12-7-8-14(9-15(12)17-11-18)16(19)20-10-13-5-3-2-4-6-13;1-7-5-2-4(6)8-3-9-5/h3-11,13H,12H2,1-2H3,(H,25,28);2-9H,10H2,1H3;2-3H,1H3,(H,7,8,9)
InChIKeyWAAXZVOAUNXZHZ-UHFFFAOYSA-N
XLogP8.95
TPSA177.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.72
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 55
CID 5327901
Methyl 4-[[4-([6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]carbonyl]benzoate
CID 118916023
Ethyl 3-[3-[(6-chloropyrimidin-4-yl)amino]propanoylamino]benzoate
CID 9968204
Methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate
CID 20597988
Methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methylamino]benzoate
CID 21906329
3-[(2-Methoxy-7-oxo-7,8-dihydro-pyrido[2,3-d]pyrimidine-6-carbonyl)-amino]-4-methyl-benzoic acid benzyl ester
CID 57524824
Benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate
CID 58826493
Benzyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate
CID 58826514
[3-[[7-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]methyl acetate
CID 59673982
benzyl 3-[1-(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl)ethenylamino]-4-methylbenzoate
CID 68175125
Butyl 4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoate
CID 71213315
Methyl 3-[[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]carbamoyl-sulfanylamino]benzoate
CID 87695078

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine?
The IUPAC name of benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine (CID 161447187) is benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine.
What is the SMILES notation for benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine?
The canonical SMILES for benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine is CNc1cc(Cl)ncn1.Cc1ccc(C(=O)OCc2ccccc2)cc1N=C=O.Cc1ccc(C(=O)OCc2ccccc2)cc1NC(=O)N(C)c1cc(Cl)ncn1.
What is the InChIKey of benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine?
The InChIKey is WAAXZVOAUNXZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3.C16H13NO3.C5H6ClN3/c1-14-8-9-16(20(27)29-12-15-6-4-3-5-7-15)10-17(14)25-21(28)26(2)19-11-18(22)23-13-24-19;1-12-7-8-14(9-15(12)17-11-18)16(19)20-10-13-5-3-2-4-6-13;1-7-5-2-4(6)8-3-9-5/h3-11,13H,12H2,1-2H3,(H,25,28);2-9H,10H2,1H3;2-3H,1H3,(H,7,8,9).
What are the key properties of benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine?
benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine has a molecular weight of 821.72 g/mol, XLogP of 8.95, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 3-isocyanato-4-methylbenzoate;6-chloro-N-methylpyrimidin-4-amine is sourced from PubChem (CID 161447187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).