2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide

C16H23N7O3 — CID 91780193

IUPAC2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2cnc(N)nc2C)C1
InChIInChI=1S/C16H23N7O3/c1-9-12(7-18-16(17)19-9)15(25)20-11-5-10(6-11)14-22-21-13(8-24)23(14)3-4-26-2/h7,10-11,24H,3-6,8H2,1-2H3,(H,20,25)(H2,17,18,19)
InChIKeySRZLGFZLQZUGSA-UHFFFAOYSA-N
MW361.41 g/mol
LogP-0.23
Rot. Bonds7

About 2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide

2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide (PubChem CID 91780193) has the molecular formula C16H23N7O3 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide
PubChem CID91780193
Molecular FormulaC16H23N7O3
Molecular Weight361.41 g/mol
Exact Mass361.19
IUPAC Name2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2cnc(N)nc2C)C1
InChIInChI=1S/C16H23N7O3/c1-9-12(7-18-16(17)19-9)15(25)20-11-5-10(6-11)14-22-21-13(8-24)23(14)3-4-26-2/h7,10-11,24H,3-6,8H2,1-2H3,(H,20,25)(H2,17,18,19)
InChIKeySRZLGFZLQZUGSA-UHFFFAOYSA-N
XLogP-0.23
TPSA141.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide (CID 91780193) is 2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide is COCCn1c(CO)nnc1C1CC(NC(=O)c2cnc(N)nc2C)C1.
What is the InChIKey of 2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide?
The InChIKey is SRZLGFZLQZUGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O3/c1-9-12(7-18-16(17)19-9)15(25)20-11-5-10(6-11)14-22-21-13(8-24)23(14)3-4-26-2/h7,10-11,24H,3-6,8H2,1-2H3,(H,20,25)(H2,17,18,19).
What are the key properties of 2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide?
2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide has a molecular weight of 361.41 g/mol, XLogP of -0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 91780193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).