2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid

C24H31N5O3 — CID 25182923

IUPAC2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid
SMILESO=C(O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C24H31N5O3/c30-23(31)14-25-13-17-8-10-19(11-9-17)28-24(32)21-12-22(27-16-26-21)29(15-18-6-7-18)20-4-2-1-3-5-20/h8-12,16,18,20,25H,1-7,13-15H2,(H,28,32)(H,30,31)
InChIKeyNLYCMXZJKOZPRH-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.45
Rot. Bonds10

About 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid

2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid (PubChem CID 25182923) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid
PubChem CID25182923
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid
SMILESO=C(O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C24H31N5O3/c30-23(31)14-25-13-17-8-10-19(11-9-17)28-24(32)21-12-22(27-16-26-21)29(15-18-6-7-18)20-4-2-1-3-5-20/h8-12,16,18,20,25H,1-7,13-15H2,(H,28,32)(H,30,31)
InChIKeyNLYCMXZJKOZPRH-UHFFFAOYSA-N
XLogP3.45
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid (CID 25182923) is 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid is O=C(O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.
What is the InChIKey of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid?
The InChIKey is NLYCMXZJKOZPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c30-23(31)14-25-13-17-8-10-19(11-9-17)28-24(32)21-12-22(27-16-26-21)29(15-18-6-7-18)20-4-2-1-3-5-20/h8-12,16,18,20,25H,1-7,13-15H2,(H,28,32)(H,30,31).
What are the key properties of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid?
2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid has a molecular weight of 437.54 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]acetic acid is sourced from PubChem (CID 25182923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).