6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide

C23H30N4O4S — CID 59446937

IUPAC6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide
SMILESCCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CS(=O)(=O)CCC(C)=O)cc2)ncn1
InChIInChI=1S/C23H30N4O4S/c1-3-11-27(14-18-4-5-18)22-13-21(24-16-25-22)23(29)26-20-8-6-19(7-9-20)15-32(30,31)12-10-17(2)28/h6-9,13,16,18H,3-5,10-12,14-15H2,1-2H3,(H,26,29)
InChIKeyVSCKGPVHFULBQJ-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.25
Rot. Bonds12

About 6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide

6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 59446937) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID59446937
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide
SMILESCCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CS(=O)(=O)CCC(C)=O)cc2)ncn1
InChIInChI=1S/C23H30N4O4S/c1-3-11-27(14-18-4-5-18)22-13-21(24-16-25-22)23(29)26-20-8-6-19(7-9-20)15-32(30,31)12-10-17(2)28/h6-9,13,16,18H,3-5,10-12,14-15H2,1-2H3,(H,26,29)
InChIKeyVSCKGPVHFULBQJ-UHFFFAOYSA-N
XLogP3.25
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide (CID 59446937) is 6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide is CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CS(=O)(=O)CCC(C)=O)cc2)ncn1.
What is the InChIKey of 6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is VSCKGPVHFULBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-3-11-27(14-18-4-5-18)22-13-21(24-16-25-22)23(29)26-20-8-6-19(7-9-20)15-32(30,31)12-10-17(2)28/h6-9,13,16,18H,3-5,10-12,14-15H2,1-2H3,(H,26,29).
What are the key properties of 6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide?
6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 3.25, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[cyclopropylmethyl(propyl)amino]-N-[4-(3-oxobutylsulfonylmethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 59446937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).