2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine

C16H16ClFN2O2 — CID 77230163

IUPAC2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine
SMILESCC(C)c1nc(Cl)nc(-c2ccc(F)cc2)c1C1OCCO1
InChIInChI=1S/C16H16ClFN2O2/c1-9(2)13-12(15-21-7-8-22-15)14(20-16(17)19-13)10-3-5-11(18)6-4-10/h3-6,9,15H,7-8H2,1-2H3
InChIKeyZVMDHRWWNBSVGU-UHFFFAOYSA-N
MW322.77 g/mol
LogP4.10
Rot. Bonds3

About 2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine

2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine (PubChem CID 77230163) has the molecular formula C16H16ClFN2O2 and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine
PubChem CID77230163
Molecular FormulaC16H16ClFN2O2
Molecular Weight322.77 g/mol
Exact Mass322.09
IUPAC Name2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine
SMILESCC(C)c1nc(Cl)nc(-c2ccc(F)cc2)c1C1OCCO1
InChIInChI=1S/C16H16ClFN2O2/c1-9(2)13-12(15-21-7-8-22-15)14(20-16(17)19-13)10-3-5-11(18)6-4-10/h3-6,9,15H,7-8H2,1-2H3
InChIKeyZVMDHRWWNBSVGU-UHFFFAOYSA-N
XLogP4.10
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(1,3-Dioxolan-2-yl)-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide
CID 12001992
(2-Chloro-4-(4-fluorophenyl)-6-isopropylpyrimidin-5-yl)methanol
CID 44595748
2,4-Dichloro-5-(1,3-dioxolan-2-yl)-6-[(4-fluorophenyl)methyl]pyrimidine
CID 58075563
7-(1,3-Dioxolan-2-yl)-4-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydroquinazoline
CID 66616373
N-[5-[3-(1,3-dioxolan-2-yl)-1-hydroxypropyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 66772858
1-[2-(Dimethylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-2-(1,3-dioxolan-2-yl)ethanol
CID 68042508
5-[(E)-2-(1,3-dioxolan-2-yl)ethenyl]-4-(4-fluorophenyl)-N,N-dimethyl-6-propan-2-ylpyrimidin-2-amine
CID 68042516
N-[5-(1,3-dioxolan-4-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 69116179
N-[4-(4-fluorophenyl)-5-(methoxymethyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 71176899
O-ethyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate
CID 71433260
N-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 86305102
O-methyl 4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidine-5-carbothioate
CID 87763222

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine?
The IUPAC name of 2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine (CID 77230163) is 2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine.
What is the SMILES notation for 2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine?
The canonical SMILES for 2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine is CC(C)c1nc(Cl)nc(-c2ccc(F)cc2)c1C1OCCO1.
What is the InChIKey of 2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine?
The InChIKey is ZVMDHRWWNBSVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2/c1-9(2)13-12(15-21-7-8-22-15)14(20-16(17)19-13)10-3-5-11(18)6-4-10/h3-6,9,15H,7-8H2,1-2H3.
What are the key properties of 2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine?
2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine has a molecular weight of 322.77 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,3-dioxolan-2-yl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine is sourced from PubChem (CID 77230163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).