6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine

C18H21ClN4O2 — CID 70999038

IUPAC6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine
SMILESCOc1cc(OC)nc(NC2CCCC3c4cc(Cl)ccc4NC23)n1
InChIInChI=1S/C18H21ClN4O2/c1-24-15-9-16(25-2)23-18(22-15)21-14-5-3-4-11-12-8-10(19)6-7-13(12)20-17(11)14/h6-9,11,14,17,20H,3-5H2,1-2H3,(H,21,22,23)
InChIKeyKLGPESPMQPLNHF-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.69
Rot. Bonds4

About 6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine

6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine (PubChem CID 70999038) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine.

Molecular Properties

Compound Name6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine
PubChem CID70999038
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine
SMILESCOc1cc(OC)nc(NC2CCCC3c4cc(Cl)ccc4NC23)n1
InChIInChI=1S/C18H21ClN4O2/c1-24-15-9-16(25-2)23-18(22-15)21-14-5-3-4-11-12-8-10(19)6-7-13(12)20-17(11)14/h6-9,11,14,17,20H,3-5H2,1-2H3,(H,21,22,23)
InChIKeyKLGPESPMQPLNHF-UHFFFAOYSA-N
XLogP3.69
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine?
The IUPAC name of 6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine (CID 70999038) is 6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine.
What is the SMILES notation for 6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine?
The canonical SMILES for 6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine is COc1cc(OC)nc(NC2CCCC3c4cc(Cl)ccc4NC23)n1.
What is the InChIKey of 6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine?
The InChIKey is KLGPESPMQPLNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-24-15-9-16(25-2)23-18(22-15)21-14-5-3-4-11-12-8-10(19)6-7-13(12)20-17(11)14/h6-9,11,14,17,20H,3-5H2,1-2H3,(H,21,22,23).
What are the key properties of 6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine?
6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine has a molecular weight of 360.85 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4,6-dimethoxypyrimidin-2-yl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine is sourced from PubChem (CID 70999038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).