[4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone

C19H25N5O2 — CID 56881987

IUPAC[4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCc1nc2c(c(N3CCN(C(=O)c4ccco4)CC3)n1)CCNCC2
InChIInChI=1S/C19H25N5O2/c1-2-17-21-15-6-8-20-7-5-14(15)18(22-17)23-9-11-24(12-10-23)19(25)16-4-3-13-26-16/h3-4,13,20H,2,5-12H2,1H3
InChIKeyKCKMTTPFLPPXHE-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.28
Rot. Bonds3

About [4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 56881987) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is [4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID56881987
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name[4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCc1nc2c(c(N3CCN(C(=O)c4ccco4)CC3)n1)CCNCC2
InChIInChI=1S/C19H25N5O2/c1-2-17-21-15-6-8-20-7-5-14(15)18(22-17)23-9-11-24(12-10-23)19(25)16-4-3-13-26-16/h3-4,13,20H,2,5-12H2,1H3
InChIKeyKCKMTTPFLPPXHE-UHFFFAOYSA-N
XLogP1.28
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

[4-(2-amino-5-ethylpyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 137341507
[4-(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 91964872
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]benzoate
CID 110672918
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 47129924
[4-[6-ethyl-5-[(4-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 91633224
N-ethyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 39830660
[4-(1-ethyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110681725
2-[4-(furan-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812129
furan-2-yl-(2-morpholin-4-yl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 83279074
furan-2-yl-[4-(1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)piperazin-1-yl]methanone
CID 3227201
furan-2-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 759046

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone (CID 56881987) is [4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone is CCc1nc2c(c(N3CCN(C(=O)c4ccco4)CC3)n1)CCNCC2.
What is the InChIKey of [4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is KCKMTTPFLPPXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-2-17-21-15-6-8-20-7-5-14(15)18(22-17)23-9-11-24(12-10-23)19(25)16-4-3-13-26-16/h3-4,13,20H,2,5-12H2,1H3.
What are the key properties of [4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 355.44 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 56881987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).