N-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

C20H27N5 — CID 67100168

IUPACN-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESCN(Cc1ccccc1)c1nc2c(c(N3CCCC3)n1)CCNCC2
InChIInChI=1S/C20H27N5/c1-24(15-16-7-3-2-4-8-16)20-22-18-10-12-21-11-9-17(18)19(23-20)25-13-5-6-14-25/h2-4,7-8,21H,5-6,9-15H2,1H3
InChIKeyGRAXNSXRNHIJAH-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.40
Rot. Bonds4

About N-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

N-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (PubChem CID 67100168) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
PubChem CID67100168
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC NameN-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESCN(Cc1ccccc1)c1nc2c(c(N3CCCC3)n1)CCNCC2
InChIInChI=1S/C20H27N5/c1-24(15-16-7-3-2-4-8-16)20-22-18-10-12-21-11-9-17(18)19(23-20)25-13-5-6-14-25/h2-4,7-8,21H,5-6,9-15H2,1H3
InChIKeyGRAXNSXRNHIJAH-UHFFFAOYSA-N
XLogP2.40
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-methyl-6-[(4-nitrophenyl)methyl]-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 42870528
2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46050901
1-[2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one
CID 42855530
N-benzyl-4-chloro-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 62869660
[2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-chlorophenyl)methanone
CID 46050600
2-[benzyl(methyl)amino]-5,6,7,8-tetrahydroquinazoline-4-carbonitrile
CID 39377354
2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46050903
2-phenyl-4-piperidin-1-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 3654198
N-benzyl-N-methyl-4-morpholin-4-ylpyrimido[5,4-d]pyrimidin-2-amine
CID 54561117
[1-(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)pyrrolidin-3-yl]methanol
CID 25070913
6-(azepan-1-yl)-4-N-benzyl-4-N-methylpyrimidine-4,5-diamine
CID 22539519
N-benzyl-N-methyl-1,2,3,4-tetrahydroacridin-9-amine
CID 175457646

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The IUPAC name of N-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (CID 67100168) is N-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.
What is the SMILES notation for N-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The canonical SMILES for N-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is CN(Cc1ccccc1)c1nc2c(c(N3CCCC3)n1)CCNCC2.
What is the InChIKey of N-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The InChIKey is GRAXNSXRNHIJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5/c1-24(15-16-7-3-2-4-8-16)20-22-18-10-12-21-11-9-17(18)19(23-20)25-13-5-6-14-25/h2-4,7-8,21H,5-6,9-15H2,1H3.
What are the key properties of N-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
N-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine has a molecular weight of 337.47 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is sourced from PubChem (CID 67100168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).