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

C13H22N4O — CID 117102263

IUPACN,N-diethyl-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCN(CC)c1nc(OC)nc2c1CCNCC2
InChIInChI=1S/C13H22N4O/c1-4-17(5-2)12-10-6-8-14-9-7-11(10)15-13(16-12)18-3/h14H,4-9H2,1-3H3
InChIKeyGRLKFXQNKGWHNN-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.02
Rot. Bonds4

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

N,N-diethyl-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 117102263) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is N,N-diethyl-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN,N-diethyl-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID117102263
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC NameN,N-diethyl-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCN(CC)c1nc(OC)nc2c1CCNCC2
InChIInChI=1S/C13H22N4O/c1-4-17(5-2)12-10-6-8-14-9-7-11(10)15-13(16-12)18-3/h14H,4-9H2,1-3H3
InChIKeyGRLKFXQNKGWHNN-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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N,N-diethyl-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 117102263) is N,N-diethyl-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N,N-diethyl-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N,N-diethyl-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCN(CC)c1nc(OC)nc2c1CCNCC2.
What is the InChIKey of N,N-diethyl-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is GRLKFXQNKGWHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-4-17(5-2)12-10-6-8-14-9-7-11(10)15-13(16-12)18-3/h14H,4-9H2,1-3H3.
What are the key properties of N,N-diethyl-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N,N-diethyl-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-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-2-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 117102263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).