5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one

C8H11N7O — CID 136975971

IUPAC5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
SMILESNc1c(NCCc2ncn[nH]2)nc[nH]c1=O
InChIInChI=1S/C8H11N7O/c9-6-7(12-3-13-8(6)16)10-2-1-5-11-4-14-15-5/h3-4H,1-2,9H2,(H,11,14,15)(H2,10,12,13,16)
InChIKeySNFDFAIRCJWJEP-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.88
Rot. Bonds4

About 5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one

5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136975971) has the molecular formula C8H11N7O and a molecular weight of 221.22 g/mol. Its IUPAC name is 5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136975971
Molecular FormulaC8H11N7O
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
SMILESNc1c(NCCc2ncn[nH]2)nc[nH]c1=O
InChIInChI=1S/C8H11N7O/c9-6-7(12-3-13-8(6)16)10-2-1-5-11-4-14-15-5/h3-4H,1-2,9H2,(H,11,14,15)(H2,10,12,13,16)
InChIKeySNFDFAIRCJWJEP-UHFFFAOYSA-N
XLogP-0.88
TPSA125.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
CID 136975974
5-amino-4-(3-aminopropylamino)-1H-pyrimidin-6-one
CID 136973357
5-amino-4-(2-cyclopropylethylamino)-1H-pyrimidin-6-one
CID 136976144
5-amino-4-(2-cyclobutylethylamino)-1H-pyrimidin-6-one
CID 136977117
5-amino-4-[2-(2-methoxyphenyl)ethylamino]-1H-pyrimidin-6-one
CID 136887855
5-amino-4-(2-pyrrolidin-2-ylethylamino)-1H-pyrimidin-6-one
CID 137012703
5-amino-4-(2-methylpropylamino)-1H-pyrimidin-6-one
CID 136973510
5-amino-4-[3-(2-aminoethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730542
3-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrazin-2-amine
CID 106195203
5-amino-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136974356
2,6-difluoro-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,4-diamine
CID 64546285
5-amino-4-(2-pyrrolidin-3-ylethylamino)-1H-pyrimidin-6-one
CID 136978128

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one (CID 136975971) is 5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one is Nc1c(NCCc2ncn[nH]2)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is SNFDFAIRCJWJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N7O/c9-6-7(12-3-13-8(6)16)10-2-1-5-11-4-14-15-5/h3-4H,1-2,9H2,(H,11,14,15)(H2,10,12,13,16).
What are the key properties of 5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one?
5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 221.22 g/mol, XLogP of -0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).