2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol

C19H17Cl2N5O3 — CID 52949555

IUPAC2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1cnc(NC(CO)Cc2ccccc2)nc1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N5O3/c20-15-7-6-13(9-16(15)21)23-18-17(26(28)29)10-22-19(25-18)24-14(11-27)8-12-4-2-1-3-5-12/h1-7,9-10,14,27H,8,11H2,(H2,22,23,24,25)
InChIKeyHRBBCJQKUAHSIT-UHFFFAOYSA-N
MW434.28 g/mol
LogP4.45
Rot. Bonds8

About 2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol

2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol (PubChem CID 52949555) has the molecular formula C19H17Cl2N5O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is 2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol
PubChem CID52949555
Molecular FormulaC19H17Cl2N5O3
Molecular Weight434.28 g/mol
Exact Mass433.07
IUPAC Name2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol
SMILESO=[N+]([O-])c1cnc(NC(CO)Cc2ccccc2)nc1Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N5O3/c20-15-7-6-13(9-16(15)21)23-18-17(26(28)29)10-22-19(25-18)24-14(11-27)8-12-4-2-1-3-5-12/h1-7,9-10,14,27H,8,11H2,(H2,22,23,24,25)
InChIKeyHRBBCJQKUAHSIT-UHFFFAOYSA-N
XLogP4.45
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 54.45
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-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol?
The IUPAC name of 2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol (CID 52949555) is 2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for 2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for 2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol is O=[N+]([O-])c1cnc(NC(CO)Cc2ccccc2)nc1Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol?
The InChIKey is HRBBCJQKUAHSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O3/c20-15-7-6-13(9-16(15)21)23-18-17(26(28)29)10-22-19(25-18)24-14(11-27)8-12-4-2-1-3-5-12/h1-7,9-10,14,27H,8,11H2,(H2,22,23,24,25).
What are the key properties of 2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol?
2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol has a molecular weight of 434.28 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichloroanilino)-5-nitropyrimidin-2-yl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 52949555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).