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

C25H33N5O3 — CID 25182925

IUPAC2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C25H33N5O3/c1-29(16-24(31)32)14-18-9-11-20(12-10-18)28-25(33)22-13-23(27-17-26-22)30(15-19-7-8-19)21-5-3-2-4-6-21/h9-13,17,19,21H,2-8,14-16H2,1H3,(H,28,33)(H,31,32)
InChIKeyQDTYAPJGCLKCBC-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.79
Rot. Bonds10

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

2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid (PubChem CID 25182925) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid
PubChem CID25182925
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIInChI=1S/C25H33N5O3/c1-29(16-24(31)32)14-18-9-11-20(12-10-18)28-25(33)22-13-23(27-17-26-22)30(15-19-7-8-19)21-5-3-2-4-6-21/h9-13,17,19,21H,2-8,14-16H2,1H3,(H,28,33)(H,31,32)
InChIKeyQDTYAPJGCLKCBC-UHFFFAOYSA-N
XLogP3.79
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
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]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid (CID 25182925) is 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1.
What is the InChIKey of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid?
The InChIKey is QDTYAPJGCLKCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-29(16-24(31)32)14-18-9-11-20(12-10-18)28-25(33)22-13-23(27-17-26-22)30(15-19-7-8-19)21-5-3-2-4-6-21/h9-13,17,19,21H,2-8,14-16H2,1H3,(H,28,33)(H,31,32).
What are the key properties of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid?
2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methyl-methylamino]acetic acid has a molecular weight of 451.57 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 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]methyl-methylamino]acetic acid is sourced from PubChem (CID 25182925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).