4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine

C22H27N7O3 — CID 51699954

IUPAC4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(NC[C@@H](c3ccco3)N3CCCC3)nc(N)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C22H27N7O3/c1-14-7-8-16(12-15(14)2)25-21-19(29(30)31)20(23)26-22(27-21)24-13-17(18-6-5-11-32-18)28-9-3-4-10-28/h5-8,11-12,17H,3-4,9-10,13H2,1-2H3,(H4,23,24,25,26,27)/t17-/m0/s1
InChIKeyKSAUFYKQKKGSNQ-KRWDZBQOSA-N
MW437.50 g/mol
LogP4.17
Rot. Bonds8

About 4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine

4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine (PubChem CID 51699954) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine
PubChem CID51699954
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(NC[C@@H](c3ccco3)N3CCCC3)nc(N)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C22H27N7O3/c1-14-7-8-16(12-15(14)2)25-21-19(29(30)31)20(23)26-22(27-21)24-13-17(18-6-5-11-32-18)28-9-3-4-10-28/h5-8,11-12,17H,3-4,9-10,13H2,1-2H3,(H4,23,24,25,26,27)/t17-/m0/s1
InChIKeyKSAUFYKQKKGSNQ-KRWDZBQOSA-N
XLogP4.17
TPSA135.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine (CID 51699954) is 4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine is Cc1ccc(Nc2nc(NC[C@@H](c3ccco3)N3CCCC3)nc(N)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is KSAUFYKQKKGSNQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-14-7-8-16(12-15(14)2)25-21-19(29(30)31)20(23)26-22(27-21)24-13-17(18-6-5-11-32-18)28-9-3-4-10-28/h5-8,11-12,17H,3-4,9-10,13H2,1-2H3,(H4,23,24,25,26,27)/t17-/m0/s1.
What are the key properties of 4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine?
4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 437.50 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethylphenyl)-2-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 51699954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).