2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide

C15H15N7O2 — CID 70657979

IUPAC2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(-n3cc(CO)nn3)ncc2C(N)=O)c1
InChIInChI=1S/C15H15N7O2/c1-9-3-2-4-10(5-9)18-14-12(13(16)24)6-17-15(19-14)22-7-11(8-23)20-21-22/h2-7,23H,8H2,1H3,(H2,16,24)(H,17,18,19)
InChIKeyPXUKHYQXSGKICJ-UHFFFAOYSA-N
MW325.33 g/mol
LogP0.70
Rot. Bonds5

About 2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide

2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide (PubChem CID 70657979) has the molecular formula C15H15N7O2 and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide
PubChem CID70657979
Molecular FormulaC15H15N7O2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(-n3cc(CO)nn3)ncc2C(N)=O)c1
InChIInChI=1S/C15H15N7O2/c1-9-3-2-4-10(5-9)18-14-12(13(16)24)6-17-15(19-14)22-7-11(8-23)20-21-22/h2-7,23H,8H2,1H3,(H2,16,24)(H,17,18,19)
InChIKeyPXUKHYQXSGKICJ-UHFFFAOYSA-N
XLogP0.70
TPSA131.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide (CID 70657979) is 2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide is Cc1cccc(Nc2nc(-n3cc(CO)nn3)ncc2C(N)=O)c1.
What is the InChIKey of 2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is PXUKHYQXSGKICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O2/c1-9-3-2-4-10(5-9)18-14-12(13(16)24)6-17-15(19-14)22-7-11(8-23)20-21-22/h2-7,23H,8H2,1H3,(H2,16,24)(H,17,18,19).
What are the key properties of 2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide?
2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 325.33 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 70657979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).