N-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide

C23H31N5O — CID 59446911

IUPACN-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide
SMILESCCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CN3CCC3)cc2C)ncn1
InChIInChI=1S/C23H31N5O/c1-3-9-28(15-18-5-6-18)22-13-21(24-16-25-22)23(29)26-20-8-7-19(12-17(20)2)14-27-10-4-11-27/h7-8,12-13,16,18H,3-6,9-11,14-15H2,1-2H3,(H,26,29)
InChIKeyMYYTUTZKXHUKJD-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.87
Rot. Bonds9

About N-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide

N-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide (PubChem CID 59446911) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is N-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide
PubChem CID59446911
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC NameN-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide
SMILESCCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CN3CCC3)cc2C)ncn1
InChIInChI=1S/C23H31N5O/c1-3-9-28(15-18-5-6-18)22-13-21(24-16-25-22)23(29)26-20-8-7-19(12-17(20)2)14-27-10-4-11-27/h7-8,12-13,16,18H,3-6,9-11,14-15H2,1-2H3,(H,26,29)
InChIKeyMYYTUTZKXHUKJD-UHFFFAOYSA-N
XLogP3.87
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide (CID 59446911) is N-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide is CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(CN3CCC3)cc2C)ncn1.
What is the InChIKey of N-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide?
The InChIKey is MYYTUTZKXHUKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-3-9-28(15-18-5-6-18)22-13-21(24-16-25-22)23(29)26-20-8-7-19(12-17(20)2)14-27-10-4-11-27/h7-8,12-13,16,18H,3-6,9-11,14-15H2,1-2H3,(H,26,29).
What are the key properties of N-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide?
N-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide has a molecular weight of 393.54 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-1-ylmethyl)-2-methylphenyl]-6-[cyclopropylmethyl(propyl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 59446911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).