3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide

C16H18ClN5O — CID 87898486

IUPAC3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1C(N)c1ncnc(Cl)c1N
InChIInChI=1S/C16H18ClN5O/c1-8-2-3-9(16(23)22-10-4-5-10)6-11(8)12(18)14-13(19)15(17)21-7-20-14/h2-3,6-7,10,12H,4-5,18-19H2,1H3,(H,22,23)
InChIKeyWCRUKJPPWNLDGU-UHFFFAOYSA-N
MW331.81 g/mol
LogP1.96
Rot. Bonds4

About 3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide

3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 87898486) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is 3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide
PubChem CID87898486
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC Name3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1C(N)c1ncnc(Cl)c1N
InChIInChI=1S/C16H18ClN5O/c1-8-2-3-9(16(23)22-10-4-5-10)6-11(8)12(18)14-13(19)15(17)21-7-20-14/h2-3,6-7,10,12H,4-5,18-19H2,1H3,(H,22,23)
InChIKeyWCRUKJPPWNLDGU-UHFFFAOYSA-N
XLogP1.96
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

US10138222, Example 35
CID 134325349
US10138222, Example 72
CID 134325386
US10138222, Example 71
CID 134325449
US10894788, Example 80
CID 153314137
3-chloro-4-[(2S)-3-[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanamido]-2-(dimethylamino)propyl]benzamide
CID 165405105
N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-4-pyrimidin-5-ylbenzamide
CID 134801267
2-chloro-N-[(6-cyclopropylpyrimidin-4-yl)methyl]benzamide
CID 122263745
3-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-N-[2-(dimethylamino)-2-oxoethyl]benzamide
CID 131908460
6-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]pyrimidine-4,6-dicarboxamide
CID 58916800
8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one
CID 68353670
[4-[5-[(1E,3Z)-1,5-diaminohexa-1,3,5-trien-2-yl]-6-ethylpyrimidin-4-yl]-2-(trifluoromethyl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 88057680
2-(3,5-dichlorophenyl)-7-fluoro-3-[(1S)-1-[[6-methyl-5-(methylideneamino)pyrimidin-4-yl]amino]propyl]isoquinolin-1-one
CID 118044050

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide (CID 87898486) is 3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1C(N)c1ncnc(Cl)c1N.
What is the InChIKey of 3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is WCRUKJPPWNLDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-8-2-3-9(16(23)22-10-4-5-10)6-11(8)12(18)14-13(19)15(17)21-7-20-14/h2-3,6-7,10,12H,4-5,18-19H2,1H3,(H,22,23).
What are the key properties of 3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide?
3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 331.81 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 87898486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).