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

C21H27N5O5S — CID 46881536

IUPAC2-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid
SMILESCCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCC(=O)O)cc2C)ncn1
InChIInChI=1S/C21H27N5O5S/c1-3-8-26(12-15-4-5-15)19-10-18(22-13-23-19)21(29)25-17-7-6-16(9-14(17)2)32(30,31)24-11-20(27)28/h6-7,9-10,13,15,24H,3-5,8,11-12H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyYHNNXYPIPJSUOP-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.03
Rot. Bonds11

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

2-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid (PubChem CID 46881536) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid
PubChem CID46881536
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name2-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid
SMILESCCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCC(=O)O)cc2C)ncn1
InChIInChI=1S/C21H27N5O5S/c1-3-8-26(12-15-4-5-15)19-10-18(22-13-23-19)21(29)25-17-7-6-16(9-14(17)2)32(30,31)24-11-20(27)28/h6-7,9-10,13,15,24H,3-5,8,11-12H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyYHNNXYPIPJSUOP-UHFFFAOYSA-N
XLogP2.03
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid (CID 46881536) is 2-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid is CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCC(=O)O)cc2C)ncn1.
What is the InChIKey of 2-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid?
The InChIKey is YHNNXYPIPJSUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-3-8-26(12-15-4-5-15)19-10-18(22-13-23-19)21(29)25-17-7-6-16(9-14(17)2)32(30,31)24-11-20(27)28/h6-7,9-10,13,15,24H,3-5,8,11-12H2,1-2H3,(H,25,29)(H,27,28).
What are the key properties of 2-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid?
2-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid has a molecular weight of 461.54 g/mol, XLogP of 2.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 46881536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).