(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone

C19H22ClN5O2 — CID 138460355

IUPAC(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)N3c4ccc(Cl)cc4OCC3C)CC2)ncn1
InChIInChI=1S/C19H22ClN5O2/c1-13-9-18(22-12-21-13)23-5-7-24(8-6-23)19(26)25-14(2)11-27-17-10-15(20)3-4-16(17)25/h3-4,9-10,12,14H,5-8,11H2,1-2H3
InChIKeyWXTZXJGXCBARLH-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.97
Rot. Bonds1

About (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone

(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 138460355) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID138460355
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)N3c4ccc(Cl)cc4OCC3C)CC2)ncn1
InChIInChI=1S/C19H22ClN5O2/c1-13-9-18(22-12-21-13)23-5-7-24(8-6-23)19(26)25-14(2)11-27-17-10-15(20)3-4-16(17)25/h3-4,9-10,12,14H,5-8,11H2,1-2H3
InChIKeyWXTZXJGXCBARLH-UHFFFAOYSA-N
XLogP2.97
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 138460189
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138460202
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)piperazin-1-yl]methanone
CID 138460352
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[6-(2-methylpyrimidin-4-yl)-2,6-diazaspiro[3.3]heptan-2-yl]methanone
CID 138699391
(7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrazin-2-yl)piperazin-1-yl]methanone
CID 138699349
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(6-pyridin-3-yl-2,6-diazaspiro[3.3]heptan-2-yl)methanone
CID 138460192
(E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755343
(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]methanone
CID 138460379
2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108755262
6-[4-(7-chloro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)piperazin-1-yl]-4-methylpyridine-3-carbonitrile
CID 138460592
(2-chloro-6-fluorophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108731836
cyclohexyl-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755282

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 138460355) is (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)N3c4ccc(Cl)cc4OCC3C)CC2)ncn1.
What is the InChIKey of (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is WXTZXJGXCBARLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-13-9-18(22-12-21-13)23-5-7-24(8-6-23)19(26)25-14(2)11-27-17-10-15(20)3-4-16(17)25/h3-4,9-10,12,14H,5-8,11H2,1-2H3.
What are the key properties of (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
(7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 387.87 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 138460355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).