5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine

C16H19ClFN5 — CID 136522199

IUPAC5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCCN(Cc3ccc(F)cc3)CC2)c1Cl
InChIInChI=1S/C16H19ClFN5/c17-14-15(19)20-11-21-16(14)23-7-1-6-22(8-9-23)10-12-2-4-13(18)5-3-12/h2-5,11H,1,6-10H2,(H2,19,20,21)
InChIKeyNBGZCDNOHLALLE-UHFFFAOYSA-N
MW335.81 g/mol
LogP2.56
Rot. Bonds3

About 5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine

5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine (PubChem CID 136522199) has the molecular formula C16H19ClFN5 and a molecular weight of 335.81 g/mol. Its IUPAC name is 5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine
PubChem CID136522199
Molecular FormulaC16H19ClFN5
Molecular Weight335.81 g/mol
Exact Mass335.13
IUPAC Name5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCCN(Cc3ccc(F)cc3)CC2)c1Cl
InChIInChI=1S/C16H19ClFN5/c17-14-15(19)20-11-21-16(14)23-7-1-6-22(8-9-23)10-12-2-4-13(18)5-3-12/h2-5,11H,1,6-10H2,(H2,19,20,21)
InChIKeyNBGZCDNOHLALLE-UHFFFAOYSA-N
XLogP2.56
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine (CID 136522199) is 5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine is Nc1ncnc(N2CCCN(Cc3ccc(F)cc3)CC2)c1Cl.
What is the InChIKey of 5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine?
The InChIKey is NBGZCDNOHLALLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5/c17-14-15(19)20-11-21-16(14)23-7-1-6-22(8-9-23)10-12-2-4-13(18)5-3-12/h2-5,11H,1,6-10H2,(H2,19,20,21).
What are the key properties of 5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine?
5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine has a molecular weight of 335.81 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 136522199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).