3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate

C19H27ClN6O4 — CID 54464700

IUPAC3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCCCN1CC([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1
InChIInChI=1S/C19H27ClN6O4/c1-14(2)22-19(27)30-9-3-6-23-12-16(26(28)29)18-24(7-8-25(18)13-23)11-15-4-5-17(20)21-10-15/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,22,27)
InChIKeyXEAIGNMMCICAGR-UHFFFAOYSA-N
MW438.92 g/mol
LogP2.10
Rot. Bonds8

About 3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate

3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate (PubChem CID 54464700) has the molecular formula C19H27ClN6O4 and a molecular weight of 438.92 g/mol. Its IUPAC name is 3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate
PubChem CID54464700
Molecular FormulaC19H27ClN6O4
Molecular Weight438.92 g/mol
Exact Mass438.18
IUPAC Name3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)OCCCN1CC([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1
InChIInChI=1S/C19H27ClN6O4/c1-14(2)22-19(27)30-9-3-6-23-12-16(26(28)29)18-24(7-8-25(18)13-23)11-15-4-5-17(20)21-10-15/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,22,27)
InChIKeyXEAIGNMMCICAGR-UHFFFAOYSA-N
XLogP2.10
TPSA104.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate?
The IUPAC name of 3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate (CID 54464700) is 3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate.
What is the SMILES notation for 3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate?
The canonical SMILES for 3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate is CC(C)NC(=O)OCCCN1CC([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1.
What is the InChIKey of 3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate?
The InChIKey is XEAIGNMMCICAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6O4/c1-14(2)22-19(27)30-9-3-6-23-12-16(26(28)29)18-24(7-8-25(18)13-23)11-15-4-5-17(20)21-10-15/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,22,27).
What are the key properties of 3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate?
3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate has a molecular weight of 438.92 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]propyl N-propan-2-ylcarbamate is sourced from PubChem (CID 54464700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).