N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C18H21N5 — CID 70757601

IUPACN-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1ccc2c(c1)ccn2CCNc1ncnc2c1CCNCC2
InChIInChI=1S/C18H21N5/c1-2-4-17-14(3-1)7-11-23(17)12-10-20-18-15-5-8-19-9-6-16(15)21-13-22-18/h1-4,7,11,13,19H,5-6,8-10,12H2,(H,20,21,22)
InChIKeyCYNIEVFLMYXCMA-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.23
Rot. Bonds4

About N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 70757601) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID70757601
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC NameN-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1ccc2c(c1)ccn2CCNc1ncnc2c1CCNCC2
InChIInChI=1S/C18H21N5/c1-2-4-17-14(3-1)7-11-23(17)12-10-20-18-15-5-8-19-9-6-16(15)21-13-22-18/h1-4,7,11,13,19H,5-6,8-10,12H2,(H,20,21,22)
InChIKeyCYNIEVFLMYXCMA-UHFFFAOYSA-N
XLogP2.23
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

N-(2-indol-1-ylethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 50975842
N-[3-(benzotriazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56903805
4,6-dimethyl-1-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]pyrimidin-2-one
CID 56889187
N-[2-(4-fluorophenoxy)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56917544
N-(4-methyl-2-pyridinyl)-N'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)ethane-1,2-diamine
CID 56882374
4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide
CID 56909543
2-chloro-N-(2-indol-1-ylethyl)aniline
CID 55195314
2-fluoro-N-(2-indol-1-ylethyl)aniline
CID 62562125
N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56886165
N-benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101711
N-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102200
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;dihydrochloride
CID 154889602

Frequently Asked Questions

What is the IUPAC name of N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 70757601) is N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is c1ccc2c(c1)ccn2CCNc1ncnc2c1CCNCC2.
What is the InChIKey of N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is CYNIEVFLMYXCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5/c1-2-4-17-14(3-1)7-11-23(17)12-10-20-18-15-5-8-19-9-6-16(15)21-13-22-18/h1-4,7,11,13,19H,5-6,8-10,12H2,(H,20,21,22).
What are the key properties of N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 307.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 70757601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).