5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one

C8H14N4O4 — CID 136866835

IUPAC5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
SMILESNc1c(NC(CO)(CO)CO)nc[nH]c1=O
InChIInChI=1S/C8H14N4O4/c9-5-6(10-4-11-7(5)16)12-8(1-13,2-14)3-15/h4,13-15H,1-3,9H2,(H2,10,11,12,16)
InChIKeyPGBNKJBVTMJCEG-UHFFFAOYSA-N
MW230.22 g/mol
LogP-2.52
Rot. Bonds5

About 5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one

5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one (PubChem CID 136866835) has the molecular formula C8H14N4O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is 5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
PubChem CID136866835
Molecular FormulaC8H14N4O4
Molecular Weight230.22 g/mol
Exact Mass230.10
IUPAC Name5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
SMILESNc1c(NC(CO)(CO)CO)nc[nH]c1=O
InChIInChI=1S/C8H14N4O4/c9-5-6(10-4-11-7(5)16)12-8(1-13,2-14)3-15/h4,13-15H,1-3,9H2,(H2,10,11,12,16)
InChIKeyPGBNKJBVTMJCEG-UHFFFAOYSA-N
XLogP-2.52
TPSA144.49 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.22
LogP ≤ 5-2.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-Diamino-6-((2-hydroxyethyl)amino)pyrimidin-4(1H)-one
CID 136271499
4,5-bis[(2-amino-2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 136477344
5-amino-4-[ethyl(2-hydroxyethyl)amino]-1H-pyrimidin-6-one
CID 135568293
5-Amino-6-((2-hydroxyethyl)amino)pyrimidin-4(3H)-one
CID 136271508
5-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866836
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866839
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136866840
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one
CID 136866841
5-amino-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870603
5-amino-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-1H-pyrimidin-6-one
CID 136871937
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957038
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136957041

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one (CID 136866835) is 5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one is Nc1c(NC(CO)(CO)CO)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is PGBNKJBVTMJCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O4/c9-5-6(10-4-11-7(5)16)12-8(1-13,2-14)3-15/h4,13-15H,1-3,9H2,(H2,10,11,12,16).
What are the key properties of 5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one?
5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one has a molecular weight of 230.22 g/mol, XLogP of -2.52, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136866835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).