[4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate

C21H29ClN4O2 — CID 54323560

IUPAC[4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(N2CC(C)=C3N(Cc4ccc(Cl)nc4)CCN3C2)CC1
InChIInChI=1S/C21H29ClN4O2/c1-15-12-26(18-4-6-19(7-5-18)28-16(2)27)14-25-10-9-24(21(15)25)13-17-3-8-20(22)23-11-17/h3,8,11,18-19H,4-7,9-10,12-14H2,1-2H3
InChIKeySTILHDXKDGBLMO-UHFFFAOYSA-N
MW404.94 g/mol
LogP3.23
Rot. Bonds4

About [4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate

[4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate (PubChem CID 54323560) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is [4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate
PubChem CID54323560
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name[4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(N2CC(C)=C3N(Cc4ccc(Cl)nc4)CCN3C2)CC1
InChIInChI=1S/C21H29ClN4O2/c1-15-12-26(18-4-6-19(7-5-18)28-16(2)27)14-25-10-9-24(21(15)25)13-17-3-8-20(22)23-11-17/h3,8,11,18-19H,4-7,9-10,12-14H2,1-2H3
InChIKeySTILHDXKDGBLMO-UHFFFAOYSA-N
XLogP3.23
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate?
The IUPAC name of [4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate (CID 54323560) is [4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate.
What is the SMILES notation for [4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate?
The canonical SMILES for [4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate is CC(=O)OC1CCC(N2CC(C)=C3N(Cc4ccc(Cl)nc4)CCN3C2)CC1.
What is the InChIKey of [4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate?
The InChIKey is STILHDXKDGBLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O2/c1-15-12-26(18-4-6-19(7-5-18)28-16(2)27)14-25-10-9-24(21(15)25)13-17-3-8-20(22)23-11-17/h3,8,11,18-19H,4-7,9-10,12-14H2,1-2H3.
What are the key properties of [4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate?
[4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate has a molecular weight of 404.94 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(6-chloro-3-pyridinyl)methyl]-8-methyl-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]cyclohexyl] acetate is sourced from PubChem (CID 54323560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).