[4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone

C26H28N4O2 — CID 172659473

IUPAC[4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1ncnc(N2CCN(C(=O)c3ccc(C4=CCOCC4)c4ccccc34)CC2)c1C
InChIInChI=1S/C26H28N4O2/c1-18-19(2)27-17-28-25(18)29-11-13-30(14-12-29)26(31)24-8-7-21(20-9-15-32-16-10-20)22-5-3-4-6-23(22)24/h3-9,17H,10-16H2,1-2H3
InChIKeyMRBGCMVXYWXBKW-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.01
Rot. Bonds3

About [4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone

[4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 172659473) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is [4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID172659473
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name[4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1ncnc(N2CCN(C(=O)c3ccc(C4=CCOCC4)c4ccccc34)CC2)c1C
InChIInChI=1S/C26H28N4O2/c1-18-19(2)27-17-28-25(18)29-11-13-30(14-12-29)26(31)24-8-7-21(20-9-15-32-16-10-20)22-5-3-4-6-23(22)24/h3-9,17H,10-16H2,1-2H3
InChIKeyMRBGCMVXYWXBKW-UHFFFAOYSA-N
XLogP4.01
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-methylpyrazolo[1,5-a]pyridin-3-yl)methanone
CID 137342675
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 142220575
[4-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]piperidin-1-yl]-phenylmethanone
CID 131905549
(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 125170500
(2-methoxyphenyl)-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 32880632
[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 91624333
(3R)-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-morpholin-4-ylbutan-1-one
CID 124751741
morpholin-4-yl-(1-morpholin-4-ylisoquinolin-4-yl)methanone
CID 46360302
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-phenylmethoxybutan-1-one
CID 91797629
(2,5-dimethyl-1,3-oxazol-4-yl)-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 70785001
3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 118761100
(1R,9S)-5-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673699

Frequently Asked Questions

What is the IUPAC name of [4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 172659473) is [4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1ncnc(N2CCN(C(=O)c3ccc(C4=CCOCC4)c4ccccc34)CC2)c1C.
What is the InChIKey of [4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is MRBGCMVXYWXBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-18-19(2)27-17-28-25(18)29-11-13-30(14-12-29)26(31)24-8-7-21(20-9-15-32-16-10-20)22-5-3-4-6-23(22)24/h3-9,17H,10-16H2,1-2H3.
What are the key properties of [4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone?
[4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 428.54 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,6-dihydro-2H-pyran-4-yl)naphthalen-1-yl]-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 172659473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).