2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H23ClN6O — CID 167827727

IUPAC2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)CCC(NCc1cc(=O)n2[nH]c(N)nc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN6O/c1-11(2)3-8-15(12-4-6-13(19)7-5-12)21-10-14-9-16(26)25-18(22-14)23-17(20)24-25/h4-7,9,11,15,21H,3,8,10H2,1-2H3,(H3,20,22,23,24)
InChIKeyFQVMBULEWLAVQX-UHFFFAOYSA-N
MW374.88 g/mol
LogP2.92
Rot. Bonds7

About 2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 167827727) has the molecular formula C18H23ClN6O and a molecular weight of 374.88 g/mol. Its IUPAC name is 2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID167827727
Molecular FormulaC18H23ClN6O
Molecular Weight374.88 g/mol
Exact Mass374.16
IUPAC Name2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)CCC(NCc1cc(=O)n2[nH]c(N)nc2n1)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN6O/c1-11(2)3-8-15(12-4-6-13(19)7-5-12)21-10-14-9-16(26)25-18(22-14)23-17(20)24-25/h4-7,9,11,15,21H,3,8,10H2,1-2H3,(H3,20,22,23,24)
InChIKeyFQVMBULEWLAVQX-UHFFFAOYSA-N
XLogP2.92
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 167827727) is 2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)CCC(NCc1cc(=O)n2[nH]c(N)nc2n1)c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FQVMBULEWLAVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O/c1-11(2)3-8-15(12-4-6-13(19)7-5-12)21-10-14-9-16(26)25-18(22-14)23-17(20)24-25/h4-7,9,11,15,21H,3,8,10H2,1-2H3,(H3,20,22,23,24).
What are the key properties of 2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 374.88 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[[1-(4-chlorophenyl)-4-methylpentyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 167827727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).