[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone

C14H15ClN4O2 — CID 86778300

IUPAC[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C14H15ClN4O2/c15-11-9-16-14(17-10-11)19-5-2-4-18(6-7-19)13(20)12-3-1-8-21-12/h1,3,8-10H,2,4-7H2
InChIKeyNUSWCZYWZILOAP-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.08
Rot. Bonds2

About [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone

[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone (PubChem CID 86778300) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
PubChem CID86778300
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C14H15ClN4O2/c15-11-9-16-14(17-10-11)19-5-2-4-18(6-7-19)13(20)12-3-1-8-21-12/h1,3,8-10H,2,4-7H2
InChIKeyNUSWCZYWZILOAP-UHFFFAOYSA-N
XLogP2.08
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 47129924
azepan-1-yl(furan-2-yl)methanone
CID 5200992
[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 7292456
[4-(3-chlorophenyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 669410
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methyl-N-phenylpyrimidine-5-carboxamide
CID 109262168
[4-(6-chloropyrazin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 47137505
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 110807707
furan-2-yl-[4-[2-(pyrrolidine-1-carbonyl)-4-pyridinyl]piperazin-1-yl]methanone
CID 109203676
(7S)-7-(4-chlorophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-7,8-dihydro-6H-quinazolin-5-one
CID 41001704
[4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 46259650
N-(2-pyrrolidin-1-ylpyrimidin-5-yl)furan-2-carboxamide
CID 71789966

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone (CID 86778300) is [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The InChIKey is NUSWCZYWZILOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c15-11-9-16-14(17-10-11)19-5-2-4-18(6-7-19)13(20)12-3-1-8-21-12/h1,3,8-10H,2,4-7H2.
What are the key properties of [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
[4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone has a molecular weight of 306.75 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloropyrimidin-2-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 86778300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).