N-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine

C21H31N5O — CID 71055342

IUPACN-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine
SMILESCN(Cc1ccccc1)C1N=C(N2CCOCC2)C2=C(CCNCC2)N1C
InChIInChI=1S/C21H31N5O/c1-24(16-17-6-4-3-5-7-17)21-23-20(26-12-14-27-15-13-26)18-8-10-22-11-9-19(18)25(21)2/h3-7,21-22H,8-16H2,1-2H3
InChIKeyLVZBBCGLSIGBRJ-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.72
Rot. Bonds3

About N-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine

N-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine (PubChem CID 71055342) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is N-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine.

Molecular Properties

Compound NameN-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine
PubChem CID71055342
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC NameN-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine
SMILESCN(Cc1ccccc1)C1N=C(N2CCOCC2)C2=C(CCNCC2)N1C
InChIInChI=1S/C21H31N5O/c1-24(16-17-6-4-3-5-7-17)21-23-20(26-12-14-27-15-13-26)18-8-10-22-11-9-19(18)25(21)2/h3-7,21-22H,8-16H2,1-2H3
InChIKeyLVZBBCGLSIGBRJ-UHFFFAOYSA-N
XLogP1.72
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine?
The IUPAC name of N-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine (CID 71055342) is N-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine.
What is the SMILES notation for N-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine?
The canonical SMILES for N-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine is CN(Cc1ccccc1)C1N=C(N2CCOCC2)C2=C(CCNCC2)N1C.
What is the InChIKey of N-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine?
The InChIKey is LVZBBCGLSIGBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-24(16-17-6-4-3-5-7-17)21-23-20(26-12-14-27-15-13-26)18-8-10-22-11-9-19(18)25(21)2/h3-7,21-22H,8-16H2,1-2H3.
What are the key properties of N-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine?
N-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine has a molecular weight of 369.51 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N,1-dimethyl-4-morpholin-4-yl-2,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-2-amine is sourced from PubChem (CID 71055342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).