methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate

C19H21ClN6O5 — CID 160875298

IUPACmethyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(Cl)ccc1-c1cc(=O)n(CC(=O)NC2(C(N)=NO)CC2)c(C)n1
InChIInChI=1S/C19H21ClN6O5/c1-10-22-14(12-4-3-11(20)7-13(12)23-18(29)31-2)8-16(28)26(10)9-15(27)24-19(5-6-19)17(21)25-30/h3-4,7-8,30H,5-6,9H2,1-2H3,(H2,21,25)(H,23,29)(H,24,27)
InChIKeySMHSWOMOJXJNFW-UHFFFAOYSA-N
MW448.87 g/mol
LogP1.45
Rot. Bonds6

About methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate

methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate (PubChem CID 160875298) has the molecular formula C19H21ClN6O5 and a molecular weight of 448.87 g/mol. Its IUPAC name is methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
PubChem CID160875298
Molecular FormulaC19H21ClN6O5
Molecular Weight448.87 g/mol
Exact Mass448.13
IUPAC Namemethyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cc(Cl)ccc1-c1cc(=O)n(CC(=O)NC2(C(N)=NO)CC2)c(C)n1
InChIInChI=1S/C19H21ClN6O5/c1-10-22-14(12-4-3-11(20)7-13(12)23-18(29)31-2)8-16(28)26(10)9-15(27)24-19(5-6-19)17(21)25-30/h3-4,7-8,30H,5-6,9H2,1-2H3,(H2,21,25)(H,23,29)(H,24,27)
InChIKeySMHSWOMOJXJNFW-UHFFFAOYSA-N
XLogP1.45
TPSA160.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[5-chloro-2-[2-methyl-1-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]carbamate
CID 137426091
methyl N-[2-[1-[2-(4-carbamoylpiperazin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]-5-chlorophenyl]carbamate
CID 129198249
methyl N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
CID 129198225
methyl N-[5-chloro-2-[1-[2-[4-(2-hydroxyethanimidoyl)piperidin-1-yl]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate
CID 160573718
N-[5-chloro-2-[1-[4-[3-(hydroxymethyl)oxetan-3-yl]-2-oxobutyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 158716035
N-[5-chloro-2-[1-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 129198229
N-[5-chloro-2-[1-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 129198172
N-[5-chloro-2-[2-methyl-1-[2-[4-(methylcarbamoylamino)piperidin-1-yl]-2-oxoethyl]-6-oxopyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 129198261
3-[[4-[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 129198162
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-6-oxo-4-phenylpyrimidin-1-yl)acetamide
CID 7747874
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
N-[5-cyano-2-[2-methyl-6-oxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 137426280

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate (CID 160875298) is methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate is COC(=O)Nc1cc(Cl)ccc1-c1cc(=O)n(CC(=O)NC2(C(N)=NO)CC2)c(C)n1.
What is the InChIKey of methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate?
The InChIKey is SMHSWOMOJXJNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O5/c1-10-22-14(12-4-3-11(20)7-13(12)23-18(29)31-2)8-16(28)26(10)9-15(27)24-19(5-6-19)17(21)25-30/h3-4,7-8,30H,5-6,9H2,1-2H3,(H2,21,25)(H,23,29)(H,24,27).
What are the key properties of methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate?
methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate has a molecular weight of 448.87 g/mol, XLogP of 1.45, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-chloro-2-[1-[2-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]amino]-2-oxoethyl]-2-methyl-6-oxopyrimidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 160875298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).