N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C18H26N6 — CID 56883022

IUPACN-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(N(C)Cc3cc(C4CC4)n[nH]3)n1)CCNCC2
InChIInChI=1S/C18H26N6/c1-3-17-20-15-7-9-19-8-6-14(15)18(21-17)24(2)11-13-10-16(23-22-13)12-4-5-12/h10,12,19H,3-9,11H2,1-2H3,(H,22,23)
InChIKeyHPZURUOUYGXMGJ-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.96
Rot. Bonds5

About N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56883022) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56883022
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC NameN-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(N(C)Cc3cc(C4CC4)n[nH]3)n1)CCNCC2
InChIInChI=1S/C18H26N6/c1-3-17-20-15-7-9-19-8-6-14(15)18(21-17)24(2)11-13-10-16(23-22-13)12-4-5-12/h10,12,19H,3-9,11H2,1-2H3,(H,22,23)
InChIKeyHPZURUOUYGXMGJ-UHFFFAOYSA-N
XLogP1.96
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

4-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-N,2-N,4-N,5,6-pentamethylpyrimidine-2,4-diamine
CID 50955234
2-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56913859
2-ethyl-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56898083
2-ethyl-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 105459654
N,2-dimethyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 46995689
N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56914948
2-N,2-N,4-N-trimethyl-4-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
CID 56749262
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56866186
N,N,2-triethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 105495360
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,N',N',2,2-pentamethylpropane-1,3-diamine
CID 77096508
4-[5-(methoxymethyl)-1H-pyrazol-3-yl]piperidine
CID 90920394
2-(ethoxymethyl)-N-methyl-N-(2-phenoxyethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56893244

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56883022) is N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCc1nc2c(c(N(C)Cc3cc(C4CC4)n[nH]3)n1)CCNCC2.
What is the InChIKey of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is HPZURUOUYGXMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6/c1-3-17-20-15-7-9-19-8-6-14(15)18(21-17)24(2)11-13-10-16(23-22-13)12-4-5-12/h10,12,19H,3-9,11H2,1-2H3,(H,22,23).
What are the key properties of N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 326.45 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56883022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).