N,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

C17H25N7O2 — CID 56886285

IUPACN,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1nc2c(c(NCCc3noc(C)n3)n1)CCN(C(=O)N(C)C)CC2
InChIInChI=1S/C17H25N7O2/c1-11-19-14-7-10-24(17(25)23(3)4)9-6-13(14)16(20-11)18-8-5-15-21-12(2)26-22-15/h5-10H2,1-4H3,(H,18,19,20)
InChIKeyOZVKZCWDKCZLGZ-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.21
Rot. Bonds4

About N,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide

N,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (PubChem CID 56886285) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is N,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.

Molecular Properties

Compound NameN,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
PubChem CID56886285
Molecular FormulaC17H25N7O2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC NameN,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide
SMILESCc1nc2c(c(NCCc3noc(C)n3)n1)CCN(C(=O)N(C)C)CC2
InChIInChI=1S/C17H25N7O2/c1-11-19-14-7-10-24(17(25)23(3)4)9-6-13(14)16(20-11)18-8-5-15-21-12(2)26-22-15/h5-10H2,1-4H3,(H,18,19,20)
InChIKeyOZVKZCWDKCZLGZ-UHFFFAOYSA-N
XLogP1.21
TPSA100.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide with MolForge

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Related Compounds

1-{[1-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
CID 46988620
N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56895551
N-cyclopropyl-2-ethyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56897811
2-(cyclopropylmethyl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56898706
N-(2-{[7-acetyl-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)acetamide
CID 56909544
1-{[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-3-piperidinyl]methyl}-2-pyrrolidinone dihydrochloride
CID 56911504
1-{[1-(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperidin-4-yl]methyl}pyrrolidin-2-one
CID 56913427
2-cyclopentyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56913668
2-(ethoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70752777
N-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 71933051
6-ethyl-5-methyl-N~4~-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 72907037
N-[2-(2,4-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-2-oxoethyl]acetamide
CID 97515571

Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The IUPAC name of N,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide (CID 56886285) is N,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide.
What is the SMILES notation for N,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The canonical SMILES for N,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is Cc1nc2c(c(NCCc3noc(C)n3)n1)CCN(C(=O)N(C)C)CC2.
What is the InChIKey of N,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
The InChIKey is OZVKZCWDKCZLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O2/c1-11-19-14-7-10-24(17(25)23(3)4)9-6-13(14)16(20-11)18-8-5-15-21-12(2)26-22-15/h5-10H2,1-4H3,(H,18,19,20).
What are the key properties of N,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide?
N,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide has a molecular weight of 359.43 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide is sourced from PubChem (CID 56886285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).