N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

C13H22N4O — CID 117101191

IUPACN,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESCCN(CC)c1nc2c(c(OC)n1)CCNCC2
InChIInChI=1S/C13H22N4O/c1-4-17(5-2)13-15-11-7-9-14-8-6-10(11)12(16-13)18-3/h14H,4-9H2,1-3H3
InChIKeyWMTJHCFWFHRTHY-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.02
Rot. Bonds4

About N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (PubChem CID 117101191) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.

Molecular Properties

Compound NameN,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
PubChem CID117101191
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC NameN,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESCCN(CC)c1nc2c(c(OC)n1)CCNCC2
InChIInChI=1S/C13H22N4O/c1-4-17(5-2)13-15-11-7-9-14-8-6-10(11)12(16-13)18-3/h14H,4-9H2,1-3H3
InChIKeyWMTJHCFWFHRTHY-UHFFFAOYSA-N
XLogP1.02
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 105498037
N,N-diethyl-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102263
N,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
CID 46205542
4-methoxy-2-propyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 115025312
ethyl 2-(diethylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738064
2-ethyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 105447306
4-chloro-N,N-diethyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 61382065
4-ethoxy-2-propan-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 105496831
4-chloro-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 117101171
2-(4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)acetic acid
CID 83891041
4-butoxy-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 143219192
N,N-diethyl-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepin-3-amine
CID 83863202

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The IUPAC name of N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (CID 117101191) is N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.
What is the SMILES notation for N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The canonical SMILES for N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is CCN(CC)c1nc2c(c(OC)n1)CCNCC2.
What is the InChIKey of N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The InChIKey is WMTJHCFWFHRTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-4-17(5-2)13-15-11-7-9-14-8-6-10(11)12(16-13)18-3/h14H,4-9H2,1-3H3.
What are the key properties of N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine has a molecular weight of 250.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is sourced from PubChem (CID 117101191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).