4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one

C7H13N5O2 — CID 136738588

IUPAC4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one
SMILESNc1nc(NCCCO)[nH]c(=O)c1N
InChIInChI=1S/C7H13N5O2/c8-4-5(9)11-7(12-6(4)14)10-2-1-3-13/h13H,1-3,8H2,(H4,9,10,11,12,14)
InChIKeyWBWQBHCKFDNTEO-UHFFFAOYSA-N
MW199.21 g/mol
LogP-1.27
Rot. Bonds4

About 4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one

4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one (PubChem CID 136738588) has the molecular formula C7H13N5O2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one
PubChem CID136738588
Molecular FormulaC7H13N5O2
Molecular Weight199.21 g/mol
Exact Mass199.11
IUPAC Name4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one
SMILESNc1nc(NCCCO)[nH]c(=O)c1N
InChIInChI=1S/C7H13N5O2/c8-4-5(9)11-7(12-6(4)14)10-2-1-3-13/h13H,1-3,8H2,(H4,9,10,11,12,14)
InChIKeyWBWQBHCKFDNTEO-UHFFFAOYSA-N
XLogP-1.27
TPSA130.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-Hydroxymethyl-7,8-Dihydropterin
CID 135398568
6-(Hydroxymethyl)tetrahydropterin
CID 135484783
2-amino-4-(3-hydroxypropylamino)-5-nitroso-1H-pyrimidin-6-one
CID 135987606
2-Amino-6-((2-hydroxyethyl)amino)-5-nitroso-4-pyrimidinol
CID 135444420
N-[2-amino-6-(2-hydroxyethylamino)-4-oxo-1H-pyrimidin-5-yl]formamide
CID 135538366
2-Amino-6-((3-hydroxypropyl)amino)-4-pyrimidinol
CID 135489793
2-amino-6-(hydroxymethyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one;hydrochloride
CID 135510088
5-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136849682
5-amino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one
CID 20498692
5-amino-2-(2-hydroxyethylamino)-1H-pyrimidin-6-one
CID 20570049
2,5-Diamino-6-(1-hydroxyethylamino)-3-methylpyrimidin-4-one
CID 21415604
2,5-Diamino-6-((2-hydroxyethyl)amino)-3-methylpyrimidin-4(3H)-one
CID 70633393

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one (CID 136738588) is 4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one is Nc1nc(NCCCO)[nH]c(=O)c1N.
What is the InChIKey of 4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one?
The InChIKey is WBWQBHCKFDNTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O2/c8-4-5(9)11-7(12-6(4)14)10-2-1-3-13/h13H,1-3,8H2,(H4,9,10,11,12,14).
What are the key properties of 4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one?
4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one has a molecular weight of 199.21 g/mol, XLogP of -1.27, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-(3-hydroxypropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136738588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).