2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one

C16H25N9O — CID 136662222

IUPAC2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCn1c(CN2CCN(c3cc(=O)[nH]c(N)n3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C16H25N9O/c1-23-13(21-22-15(23)10-6-11(17)7-10)9-24-2-4-25(5-3-24)12-8-14(26)20-16(18)19-12/h8,10-11H,2-7,9,17H2,1H3,(H3,18,19,20,26)
InChIKeyARBSNFAQMXRVPQ-UHFFFAOYSA-N
MW359.44 g/mol
LogP-0.99
Rot. Bonds4

About 2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one

2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136662222) has the molecular formula C16H25N9O and a molecular weight of 359.44 g/mol. Its IUPAC name is 2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID136662222
Molecular FormulaC16H25N9O
Molecular Weight359.44 g/mol
Exact Mass359.22
IUPAC Name2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCn1c(CN2CCN(c3cc(=O)[nH]c(N)n3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C16H25N9O/c1-23-13(21-22-15(23)10-6-11(17)7-10)9-24-2-4-25(5-3-24)12-8-14(26)20-16(18)19-12/h8,10-11H,2-7,9,17H2,1H3,(H3,18,19,20,26)
InChIKeyARBSNFAQMXRVPQ-UHFFFAOYSA-N
XLogP-0.99
TPSA134.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one (CID 136662222) is 2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one is Cn1c(CN2CCN(c3cc(=O)[nH]c(N)n3)CC2)nnc1C1CC(N)C1.
What is the InChIKey of 2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is ARBSNFAQMXRVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N9O/c1-23-13(21-22-15(23)10-6-11(17)7-10)9-24-2-4-25(5-3-24)12-8-14(26)20-16(18)19-12/h8,10-11H,2-7,9,17H2,1H3,(H3,18,19,20,26).
What are the key properties of 2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 359.44 g/mol, XLogP of -0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136662222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).