2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol

C10H17N5O4 — CID 80842461

IUPAC2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
SMILESCCCNc1ncnc(NC(CO)CO)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O4/c1-2-3-11-9-8(15(18)19)10(13-6-12-9)14-7(4-16)5-17/h6-7,16-17H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyGBRBCRSJUPIAHE-UHFFFAOYSA-N
MW271.28 g/mol
LogP-0.03
Rot. Bonds8

About 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol

2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol (PubChem CID 80842461) has the molecular formula C10H17N5O4 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
PubChem CID80842461
Molecular FormulaC10H17N5O4
Molecular Weight271.28 g/mol
Exact Mass271.13
IUPAC Name2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
SMILESCCCNc1ncnc(NC(CO)CO)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O4/c1-2-3-11-9-8(15(18)19)10(13-6-12-9)14-7(4-16)5-17/h6-7,16-17H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyGBRBCRSJUPIAHE-UHFFFAOYSA-N
XLogP-0.03
TPSA133.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(1-methoxybutan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80837681
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80829684
2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 113374057
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80820740
6-N-ethyl-4-N-hexan-3-yl-5-nitropyrimidine-4,6-diamine
CID 80817413
4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
CID 80791731
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839278
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696

Frequently Asked Questions

What is the IUPAC name of 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol (CID 80842461) is 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol is CCCNc1ncnc(NC(CO)CO)c1[N+](=O)[O-].
What is the InChIKey of 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol?
The InChIKey is GBRBCRSJUPIAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O4/c1-2-3-11-9-8(15(18)19)10(13-6-12-9)14-7(4-16)5-17/h6-7,16-17H,2-5H2,1H3,(H2,11,12,13,14).
What are the key properties of 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol?
2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol has a molecular weight of 271.28 g/mol, XLogP of -0.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol is sourced from PubChem (CID 80842461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).