3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine

C20H24ClN5O2 — CID 46221101

IUPAC3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine
SMILESCCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(Cc2ccccc2)CN1C
InChIInChI=1S/C20H24ClN5O2/c1-3-25(13-17-9-10-19(21)22-11-17)20-18(26(27)28)14-24(15-23(20)2)12-16-7-5-4-6-8-16/h4-11H,3,12-15H2,1-2H3
InChIKeyKZJPFBNZPNKRBS-UHFFFAOYSA-N
MW401.90 g/mol
LogP3.41
Rot. Bonds7

About 3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine

3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine (PubChem CID 46221101) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine.

Molecular Properties

Compound Name3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine
PubChem CID46221101
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine
SMILESCCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(Cc2ccccc2)CN1C
InChIInChI=1S/C20H24ClN5O2/c1-3-25(13-17-9-10-19(21)22-11-17)20-18(26(27)28)14-24(15-23(20)2)12-16-7-5-4-6-8-16/h4-11H,3,12-15H2,1-2H3
InChIKeyKZJPFBNZPNKRBS-UHFFFAOYSA-N
XLogP3.41
TPSA65.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine?
The IUPAC name of 3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine (CID 46221101) is 3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine.
What is the SMILES notation for 3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine?
The canonical SMILES for 3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine is CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(Cc2ccccc2)CN1C.
What is the InChIKey of 3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine?
The InChIKey is KZJPFBNZPNKRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-3-25(13-17-9-10-19(21)22-11-17)20-18(26(27)28)14-24(15-23(20)2)12-16-7-5-4-6-8-16/h4-11H,3,12-15H2,1-2H3.
What are the key properties of 3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine?
3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine has a molecular weight of 401.90 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methyl-5-nitro-2,4-dihydropyrimidin-6-amine is sourced from PubChem (CID 46221101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).