5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine

C9H13N5O3S — CID 114045369

IUPAC5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine
SMILESNc1ncc([N+](=O)[O-])c(NC2CCS(=O)CC2)n1
InChIInChI=1S/C9H13N5O3S/c10-9-11-5-7(14(15)16)8(13-9)12-6-1-3-18(17)4-2-6/h5-6H,1-4H2,(H3,10,11,12,13)
InChIKeyKAJCBCPZBUCREJ-UHFFFAOYSA-N
MW271.30 g/mol
LogP0.29
Rot. Bonds3

About 5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine

5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine (PubChem CID 114045369) has the molecular formula C9H13N5O3S and a molecular weight of 271.30 g/mol. Its IUPAC name is 5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine
PubChem CID114045369
Molecular FormulaC9H13N5O3S
Molecular Weight271.30 g/mol
Exact Mass271.07
IUPAC Name5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine
SMILESNc1ncc([N+](=O)[O-])c(NC2CCS(=O)CC2)n1
InChIInChI=1S/C9H13N5O3S/c10-9-11-5-7(14(15)16)8(13-9)12-6-1-3-18(17)4-2-6/h5-6H,1-4H2,(H3,10,11,12,13)
InChIKeyKAJCBCPZBUCREJ-UHFFFAOYSA-N
XLogP0.29
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane
CID 142554664
2-[(2-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylacetamide
CID 114044387
4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol
CID 21081058
4-N-(1-cyclopropylpropan-2-yl)-5-nitropyrimidine-2,4-diamine
CID 114044760
4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138501
2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide
CID 158415225
N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 134007604
5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
CID 114044720
N-cyclobutyl-6-ethynyl-3-nitropyridin-2-amine
CID 90426708
[1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-4-yl]methanol
CID 60504541
2-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-N-cyclopropyl-5-nitropyrimidin-4-amine
CID 100899595
6-chloro-N-cyclohexyl-3-nitropyridin-2-amine
CID 43152693

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine (CID 114045369) is 5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine is Nc1ncc([N+](=O)[O-])c(NC2CCS(=O)CC2)n1.
What is the InChIKey of 5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine?
The InChIKey is KAJCBCPZBUCREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O3S/c10-9-11-5-7(14(15)16)8(13-9)12-6-1-3-18(17)4-2-6/h5-6H,1-4H2,(H3,10,11,12,13).
What are the key properties of 5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine?
5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine has a molecular weight of 271.30 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-(1-oxothian-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114045369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).