1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane

C10H12Cl2FN3 — CID 80550145

IUPAC1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane
SMILESFc1c(Cl)nc(N2CCCCCC2)nc1Cl
InChIInChI=1S/C10H12Cl2FN3/c11-8-7(13)9(12)15-10(14-8)16-5-3-1-2-4-6-16/h1-6H2
InChIKeyIOQXVDRGOVFCSZ-UHFFFAOYSA-N
MW264.13 g/mol
LogP3.30
Rot. Bonds1

About 1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane

1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane (PubChem CID 80550145) has the molecular formula C10H12Cl2FN3 and a molecular weight of 264.13 g/mol. Its IUPAC name is 1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane.

Molecular Properties

Compound Name1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane
PubChem CID80550145
Molecular FormulaC10H12Cl2FN3
Molecular Weight264.13 g/mol
Exact Mass263.04
IUPAC Name1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane
SMILESFc1c(Cl)nc(N2CCCCCC2)nc1Cl
InChIInChI=1S/C10H12Cl2FN3/c11-8-7(13)9(12)15-10(14-8)16-5-3-1-2-4-6-16/h1-6H2
InChIKeyIOQXVDRGOVFCSZ-UHFFFAOYSA-N
XLogP3.30
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-tri(piperidin-1-yl)-1,3,5-triazine
CID 2827031
2-(azepan-1-yl)-4-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 117100646
4-chloro-2-piperidin-1-ylquinazoline
CID 15692068
4-(azocan-1-yl)-6-chloro-1,3,5-triazin-2-amine
CID 80764933
4-chloro-2-pyrrolidin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 117100644
4-[4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine;4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)morpholine
CID 45133473
1-(4-chloro-5-iodo-6-phenylpyrimidin-2-yl)azepane
CID 66293119
2-piperazin-1-yl-4,6-di(piperidin-1-yl)-1,3,5-triazine
CID 655485
1-(4-chloro-6-pyrazol-1-yl-1,3,5-triazin-2-yl)azepane
CID 62869697
4-chloro-N,N-dimethyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 10681597
4,6-dichloro-5-(3-chlorophenyl)-2-pyrrolidin-1-ylpyrimidine
CID 79441260
6-chloro-2-piperidin-1-ylpyrimidine-4-carboxylic acid
CID 83852710

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane?
The IUPAC name of 1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane (CID 80550145) is 1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane.
What is the SMILES notation for 1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane?
The canonical SMILES for 1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane is Fc1c(Cl)nc(N2CCCCCC2)nc1Cl.
What is the InChIKey of 1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane?
The InChIKey is IOQXVDRGOVFCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2FN3/c11-8-7(13)9(12)15-10(14-8)16-5-3-1-2-4-6-16/h1-6H2.
What are the key properties of 1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane?
1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane has a molecular weight of 264.13 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dichloro-5-fluoropyrimidin-2-yl)azepane is sourced from PubChem (CID 80550145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).