1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine

C18H18ClF3N4 — CID 171805253

IUPAC1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc2c(c1)c1nc(C3CC3)nc(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C18H18ClF3N4/c1-25(2)8-10-3-6-13-12(7-10)14-15(26(13)9-18(20,21)22)16(19)24-17(23-14)11-4-5-11/h3,6-7,11H,4-5,8-9H2,1-2H3
InChIKeyLVWISKUENCLOBP-UHFFFAOYSA-N
MW382.82 g/mol
LogP4.74
Rot. Bonds4

About 1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine

1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine (PubChem CID 171805253) has the molecular formula C18H18ClF3N4 and a molecular weight of 382.82 g/mol. Its IUPAC name is 1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine
PubChem CID171805253
Molecular FormulaC18H18ClF3N4
Molecular Weight382.82 g/mol
Exact Mass382.12
IUPAC Name1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc2c(c1)c1nc(C3CC3)nc(Cl)c1n2CC(F)(F)F
InChIInChI=1S/C18H18ClF3N4/c1-25(2)8-10-3-6-13-12(7-10)14-15(26(13)9-18(20,21)22)16(19)24-17(23-14)11-4-5-11/h3,6-7,11H,4-5,8-9H2,1-2H3
InChIKeyLVWISKUENCLOBP-UHFFFAOYSA-N
XLogP4.74
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-2-(2,2,2-trifluoroethoxy)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine
CID 171805442
N-[[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]methyl]cyclopropanecarboxamide
CID 171805210
2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N,N-dimethylacetamide
CID 171805391
2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 171805113
2-[4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-2-yl]-N-(oxetan-3-yl)acetamide
CID 171805170
4-chloro-8-[(dimethylamino)methyl]-5-(2,2,2-trifluoroethyl)pyrido[3,2-b]indole-3-carboxamide
CID 177179888
tert-butyl N-[[8-[(dimethylamino)methyl]-4-oxo-5-(2,2,2-trifluoroethyl)-3H-pyrimido[5,4-b]indol-2-yl]methyl]carbamate
CID 171805470
N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-N-methyl-2-pyridin-3-ylethanamine
CID 171805423
N-[[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]methyl]-1-methylpiperidin-4-amine
CID 171805319
N-[4-chloro-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-1-methylpiperidine-4-carboxamide
CID 171805490
4-chloro-N-methyl-N-(pyridin-2-ylmethyl)-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indole-8-carboxamide
CID 171805333
6-chloro-2-cyclopropyl-N-[(3-fluorophenyl)methyl]-N,5-dimethylpyrimidin-4-amine
CID 80979874

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine (CID 171805253) is 1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine is CN(C)Cc1ccc2c(c1)c1nc(C3CC3)nc(Cl)c1n2CC(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine?
The InChIKey is LVWISKUENCLOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4/c1-25(2)8-10-3-6-13-12(7-10)14-15(26(13)9-18(20,21)22)16(19)24-17(23-14)11-4-5-11/h3,6-7,11H,4-5,8-9H2,1-2H3.
What are the key properties of 1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine?
1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine has a molecular weight of 382.82 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-cyclopropyl-5-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indol-8-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 171805253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).