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

C26H35N5O3 — CID 25182924

IUPAC2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid
SMILESCCC(NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)O
InChIInChI=1S/C26H35N5O3/c1-2-22(26(33)34)27-15-18-10-12-20(13-11-18)30-25(32)23-14-24(29-17-28-23)31(16-19-8-9-19)21-6-4-3-5-7-21/h10-14,17,19,21-22,27H,2-9,15-16H2,1H3,(H,30,32)(H,33,34)
InChIKeyGPCFZEMUKAGXGY-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.23
Rot. Bonds11

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

2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid (PubChem CID 25182924) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid
PubChem CID25182924
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid
SMILESCCC(NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)O
InChIInChI=1S/C26H35N5O3/c1-2-22(26(33)34)27-15-18-10-12-20(13-11-18)30-25(32)23-14-24(29-17-28-23)31(16-19-8-9-19)21-6-4-3-5-7-21/h10-14,17,19,21-22,27H,2-9,15-16H2,1H3,(H,30,32)(H,33,34)
InChIKeyGPCFZEMUKAGXGY-UHFFFAOYSA-N
XLogP4.23
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid with MolForge

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Related Compounds

7-Hydroxymethotrexate
CID 5484402
(2s)-2-[(4-{[(2,4-Diamino-7,8-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
CID 444396
N4,N6-dibenzylpyrimidine-4,6-dicarboxamide
CID 15052873
(2S)-2-[[4-[(2,4-diamino-8-methyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12198792
(2S)-2-[[4-[(2,4-diamino-8-ethyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12376175
(2S)-2-[[4-[(2,4-diamino-8-hexyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12376179
(2S)-2-[[4-[(2,4-diamino-8-benzyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12376183
1-(4-(6-(Cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamido)-3-methylbenzyl)azetidine-3-carboxylic acid
CID 46881623
3-(4-(6-(Cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamido)-3-methylphenylsulfonamido)propanoic acid
CID 25154344
N-(4-carbamoylphenyl)-6-(cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamide
CID 25182778
N-(4-(aminomethyl)phenyl)-6-(cyclohexyl(cyclopropylmethyl)amino)pyrimidine-4-carboxamide
CID 25182902
N-({4-[({6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidin-4-yl}carbonyl)amino]-3-methylphenyl}sulfonyl)glycine
CID 25182909

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid?
The IUPAC name of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid (CID 25182924) is 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid.
What is the SMILES notation for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid?
The canonical SMILES for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid is CCC(NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid?
The InChIKey is GPCFZEMUKAGXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-2-22(26(33)34)27-15-18-10-12-20(13-11-18)30-25(32)23-14-24(29-17-28-23)31(16-19-8-9-19)21-6-4-3-5-7-21/h10-14,17,19,21-22,27H,2-9,15-16H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid?
2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]phenyl]methylamino]butanoic acid has a molecular weight of 465.60 g/mol, XLogP of 4.23, 11 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]butanoic acid is sourced from PubChem (CID 25182924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).