1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one

C21H21ClFN5O3 — CID 84973098

IUPAC1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one
SMILESO=c1nc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H21ClFN5O3/c22-15-2-1-13(11-16(15)23)19(12-29)28-8-4-18(27-21(28)30)17-3-7-24-20(26-17)25-14-5-9-31-10-6-14/h1-4,7-8,11,14,19,29H,5-6,9-10,12H2,(H,24,25,26)
InChIKeyVNDPDOBDSCDEBX-UHFFFAOYSA-N
MW445.88 g/mol
LogP2.67
Rot. Bonds6

About 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one

1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one (PubChem CID 84973098) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one
PubChem CID84973098
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one
SMILESO=c1nc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C21H21ClFN5O3/c22-15-2-1-13(11-16(15)23)19(12-29)28-8-4-18(27-21(28)30)17-3-7-24-20(26-17)25-14-5-9-31-10-6-14/h1-4,7-8,11,14,19,29H,5-6,9-10,12H2,(H,24,25,26)
InChIKeyVNDPDOBDSCDEBX-UHFFFAOYSA-N
XLogP2.67
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 71727581
N-[(1s)-1-(3-Chloro-4-Fluorophenyl)-2-Hydroxyethyl]-2-(Tetrahydro-2h-Pyran-4-Ylamino)-5,8-Dihydropyrido[3,4-D]pyrimidine-7(6h)-Carboxamide
CID 60198532
1-[(1s)-1-(4-Chloro-3-Fluorophenyl)-2-Hydroxyethyl]-4-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]pyridin-2(1h)-One
CID 71727133
1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727256
(S)-1-(1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((2-methylpyridin-4-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one
CID 71727368
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxetan-3-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727944
3-[2-Hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile
CID 71728185
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160623
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160675
1-[1-(3,5-Dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160782
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160979
1-[1-(3,4-Difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160981

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one?
The IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one (CID 84973098) is 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one.
What is the SMILES notation for 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one?
The canonical SMILES for 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one is O=c1nc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one?
The InChIKey is VNDPDOBDSCDEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c22-15-2-1-13(11-16(15)23)19(12-29)28-8-4-18(27-21(28)30)17-3-7-24-20(26-17)25-14-5-9-31-10-6-14/h1-4,7-8,11,14,19,29H,5-6,9-10,12H2,(H,24,25,26).
What are the key properties of 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one?
1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one has a molecular weight of 445.88 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyrimidin-2-one is sourced from PubChem (CID 84973098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).