methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate

C17H19ClN4O3 — CID 109340717

IUPACmethyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
SMILESCCC(C)Nc1cc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)ncn1
InChIInChI=1S/C17H19ClN4O3/c1-4-10(2)21-15-8-14(19-9-20-15)16(23)22-13-7-11(17(24)25-3)5-6-12(13)18/h5-10H,4H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyUBDOPLWONXXFCM-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.38
Rot. Bonds6

About methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate

methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate (PubChem CID 109340717) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
PubChem CID109340717
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Namemethyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
SMILESCCC(C)Nc1cc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)ncn1
InChIInChI=1S/C17H19ClN4O3/c1-4-10(2)21-15-8-14(19-9-20-15)16(23)22-13-7-11(17(24)25-3)5-6-12(13)18/h5-10H,4H2,1-3H3,(H,22,23)(H,19,20,21)
InChIKeyUBDOPLWONXXFCM-UHFFFAOYSA-N
XLogP3.38
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109340339
methyl 3-[[2-(butan-2-ylamino)-6-methylpyrimidine-4-carbonyl]amino]-4-chlorobenzoate
CID 109321323
6-(butan-2-ylamino)-N-(3,5-dichlorophenyl)pyrimidine-4-carboxamide
CID 109340748
N-(4-acetylphenyl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide
CID 109340711
methyl 4-chloro-3-[[6-(3-methylbutylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354365
6-(butan-2-ylamino)-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109340698
methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]-4-chlorobenzoate
CID 109340147
methyl 4-chloro-3-[[6-(pentylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109354582
methyl 4-chloro-3-[[4-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109203186
methyl 2-(butan-2-ylamino)pyridine-4-carboxylate
CID 68814423
methyl 2-[[(2S)-butan-2-yl]amino]pyridine-4-carboxylate
CID 68814422
methyl 4-chloro-3-[[6-(4-methylpiperidin-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109342274

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate (CID 109340717) is methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate is CCC(C)Nc1cc(C(=O)Nc2cc(C(=O)OC)ccc2Cl)ncn1.
What is the InChIKey of methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate?
The InChIKey is UBDOPLWONXXFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-4-10(2)21-15-8-14(19-9-20-15)16(23)22-13-7-11(17(24)25-3)5-6-12(13)18/h5-10H,4H2,1-3H3,(H,22,23)(H,19,20,21).
What are the key properties of methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate?
methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate has a molecular weight of 362.82 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 109340717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).