2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C12H18N4 — CID 105473150

IUPAC2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1nc(N2CCCC2)nc2c1CCNCC2
InChIInChI=1S/C12H18N4/c1-2-8-16(7-1)12-14-9-10-3-5-13-6-4-11(10)15-12/h9,13H,1-8H2
InChIKeyCNSZBYQRXXKEGM-UHFFFAOYSA-N
MW218.30 g/mol
LogP0.76
Rot. Bonds1

About 2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 105473150) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID105473150
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1nc(N2CCCC2)nc2c1CCNCC2
InChIInChI=1S/C12H18N4/c1-2-8-16(7-1)12-14-9-10-3-5-13-6-4-11(10)15-12/h9,13H,1-8H2
InChIKeyCNSZBYQRXXKEGM-UHFFFAOYSA-N
XLogP0.76
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)thiomorpholine
CID 117100843
2-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazolin-6-amine
CID 86263335
2-piperidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidine
CID 69056360
[1-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidin-3-yl]methanamine
CID 103278796
2-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 170573194
[(2S)-4-(5,6,7,8-tetrahydroquinazolin-2-yl)piperazin-2-yl]methanol
CID 160884465
2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 166704442
7-methyl-2-piperazin-1-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 14553092
cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 59670204
6-(2-methylbutan-2-yl)-2-piperazin-1-yl-5,6,7,8-tetrahydroquinazoline
CID 103278361
2-pyrrolidin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 67542092
2-(4-methylpiperazin-1-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 59493796

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 105473150) is 2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is c1nc(N2CCCC2)nc2c1CCNCC2.
What is the InChIKey of 2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is CNSZBYQRXXKEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-2-8-16(7-1)12-14-9-10-3-5-13-6-4-11(10)15-12/h9,13H,1-8H2.
What are the key properties of 2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 218.30 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 105473150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).