2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid

C24H31N5O5S — CID 25182909

About 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid

2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid (PubChem CID 25182909) has the molecular formula C24H31N5O5S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid
• PubChem CID: 25182909
• Molecular Formula: C24H31N5O5S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.20
• IUPAC Name: 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid
• SMILES: Cc1cc(S(=O)(=O)NCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
• InChI: InChI=1S/C24H31N5O5S/c1-16-11-19(35(33,34)27-13-23(30)31)9-10-20(16)28-24(32)21-12-22(26-15-25-21)29(14-17-7-8-17)18-5-3-2-4-6-18/h9-12,15,17-18,27H,2-8,13-14H2,1H3,(H,28,32)(H,30,31)
• InChIKey: RPSCCGWFQDERCL-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 141.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid?

The IUPAC name of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid (CID 25182909) is 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid.

What is the SMILES notation for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid?

The canonical SMILES for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid is Cc1cc(S(=O)(=O)NCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1.

What is the InChIKey of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid?

The InChIKey is RPSCCGWFQDERCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O5S/c1-16-11-19(35(33,34)27-13-23(30)31)9-10-20(16)28-24(32)21-12-22(26-15-25-21)29(14-17-7-8-17)18-5-3-2-4-6-18/h9-12,15,17-18,27H,2-8,13-14H2,1H3,(H,28,32)(H,30,31).

What are the key properties of 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid?

2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid has a molecular weight of 501.61 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 25182909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).