4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid

C19H23ClN4O2 — CID 174851715

IUPAC4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(Cl)cccc1-c1cc(NCC2CCC(C(=O)O)CC2)nc(N)n1
InChIInChI=1S/C19H23ClN4O2/c1-11-14(3-2-4-15(11)20)16-9-17(24-19(21)23-16)22-10-12-5-7-13(8-6-12)18(25)26/h2-4,9,12-13H,5-8,10H2,1H3,(H,25,26)(H3,21,22,23,24)
InChIKeyKTPWDAJAHVKJGI-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.99
Rot. Bonds5

About 4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 174851715) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID174851715
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(Cl)cccc1-c1cc(NCC2CCC(C(=O)O)CC2)nc(N)n1
InChIInChI=1S/C19H23ClN4O2/c1-11-14(3-2-4-15(11)20)16-9-17(24-19(21)23-16)22-10-12-5-7-13(8-6-12)18(25)26/h2-4,9,12-13H,5-8,10H2,1H3,(H,25,26)(H3,21,22,23,24)
InChIKeyKTPWDAJAHVKJGI-UHFFFAOYSA-N
XLogP3.99
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid (CID 174851715) is 4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1c(Cl)cccc1-c1cc(NCC2CCC(C(=O)O)CC2)nc(N)n1.
What is the InChIKey of 4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KTPWDAJAHVKJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-11-14(3-2-4-15(11)20)16-9-17(24-19(21)23-16)22-10-12-5-7-13(8-6-12)18(25)26/h2-4,9,12-13H,5-8,10H2,1H3,(H,25,26)(H3,21,22,23,24).
What are the key properties of 4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 374.87 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174851715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).