2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol

C14H16ClN5O3 — CID 67210574

IUPAC2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
SMILESCC(C)(CO)Nc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN5O3/c1-14(2,8-21)19-12-11(20(22)23)7-16-13(18-12)17-10-5-3-9(15)4-6-10/h3-7,21H,8H2,1-2H3,(H2,16,17,18,19)
InChIKeyLANQATMWXYLQFP-UHFFFAOYSA-N
MW337.77 g/mol
LogP2.96
Rot. Bonds6

About 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol

2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol (PubChem CID 67210574) has the molecular formula C14H16ClN5O3 and a molecular weight of 337.77 g/mol. Its IUPAC name is 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
PubChem CID67210574
Molecular FormulaC14H16ClN5O3
Molecular Weight337.77 g/mol
Exact Mass337.09
IUPAC Name2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
SMILESCC(C)(CO)Nc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN5O3/c1-14(2,8-21)19-12-11(20(22)23)7-16-13(18-12)17-10-5-3-9(15)4-6-10/h3-7,21H,8H2,1-2H3,(H2,16,17,18,19)
InChIKeyLANQATMWXYLQFP-UHFFFAOYSA-N
XLogP2.96
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 52.96
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol?
The IUPAC name of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol (CID 67210574) is 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol is CC(C)(CO)Nc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol?
The InChIKey is LANQATMWXYLQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O3/c1-14(2,8-21)19-12-11(20(22)23)7-16-13(18-12)17-10-5-3-9(15)4-6-10/h3-7,21H,8H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol?
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol has a molecular weight of 337.77 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 67210574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).