5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one

C9H16N4O3 — CID 136871937

IUPAC5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H16N4O3/c1-2-9(3-14,4-15)13-7-6(10)8(16)12-5-11-7/h5,14-15H,2-4,10H2,1H3,(H2,11,12,13,16)
InChIKeyXGRSVWNHQAKTBR-UHFFFAOYSA-N
MW228.25 g/mol
LogP-1.10
Rot. Bonds5

About 5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one

5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136871937) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID136871937
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
SMILESCCC(CO)(CO)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H16N4O3/c1-2-9(3-14,4-15)13-7-6(10)8(16)12-5-11-7/h5,14-15H,2-4,10H2,1H3,(H2,11,12,13,16)
InChIKeyXGRSVWNHQAKTBR-UHFFFAOYSA-N
XLogP-1.10
TPSA124.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-4-[(2-hydroxy-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136703841
5-amino-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136730463
5-amino-4-[(3-ethyl-2-hydroxypentyl)amino]-1H-pyrimidin-6-one
CID 136817765
5-amino-4-[(1-hydroxy-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136847965
5-amino-4-[(1-hydroxy-3-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136849671
5-amino-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857350
5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866835
5-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870592
5-amino-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870603
5-chloro-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871932
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136871933
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871935

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one (CID 136871937) is 5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one is CCC(CO)(CO)Nc1nc[nH]c(=O)c1N.
What is the InChIKey of 5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is XGRSVWNHQAKTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-2-9(3-14,4-15)13-7-6(10)8(16)12-5-11-7/h5,14-15H,2-4,10H2,1H3,(H2,11,12,13,16).
What are the key properties of 5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one?
5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 228.25 g/mol, XLogP of -1.10, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136871937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).