(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C18H19ClN4O2 — CID 17417053

IUPAC(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(C1COc2ccc(Cl)cc2C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H19ClN4O2/c19-15-2-3-16-13(11-15)10-14(12-25-16)17(24)22-6-8-23(9-7-22)18-20-4-1-5-21-18/h1-5,11,14H,6-10,12H2
InChIKeyXWQOLMKBIJCEEZ-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.03
Rot. Bonds2

About (6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 17417053) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is (6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID17417053
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(C1COc2ccc(Cl)cc2C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H19ClN4O2/c19-15-2-3-16-13(11-15)10-14(12-25-16)17(24)22-6-8-23(9-7-22)18-20-4-1-5-21-18/h1-5,11,14H,6-10,12H2
InChIKeyXWQOLMKBIJCEEZ-UHFFFAOYSA-N
XLogP2.03
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 8967651
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 8968410
azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone
CID 8547957
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55483122
1-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidine-4-carboxamide
CID 36841750
[(3S)-6-chloro-3,4-dihydro-2H-chromen-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9088245
6-chloro-N-(1-pyrimidin-2-ylpiperidin-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 71893150
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methanone
CID 55617761
2-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]acetamide
CID 94215472
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119542766
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6-chloro-3,4-dihydro-2H-chromen-3-yl)methanone
CID 120657795
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 126775379

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 17417053) is (6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(C1COc2ccc(Cl)cc2C1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is XWQOLMKBIJCEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c19-15-2-3-16-13(11-15)10-14(12-25-16)17(24)22-6-8-23(9-7-22)18-20-4-1-5-21-18/h1-5,11,14H,6-10,12H2.
What are the key properties of (6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 358.83 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dihydro-2H-chromen-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 17417053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).