2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine

C14H23ClFN5 — CID 106194210

IUPAC2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine
SMILESCC(C)C(CNc1nc(Cl)ncc1F)N1CCN(C)CC1
InChIInChI=1S/C14H23ClFN5/c1-10(2)12(21-6-4-20(3)5-7-21)9-17-13-11(16)8-18-14(15)19-13/h8,10,12H,4-7,9H2,1-3H3,(H,17,18,19)
InChIKeyBSDSNMBKELFQHC-UHFFFAOYSA-N
MW315.82 g/mol
LogP1.95
Rot. Bonds5

About 2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine

2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine (PubChem CID 106194210) has the molecular formula C14H23ClFN5 and a molecular weight of 315.82 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine
PubChem CID106194210
Molecular FormulaC14H23ClFN5
Molecular Weight315.82 g/mol
Exact Mass315.16
IUPAC Name2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine
SMILESCC(C)C(CNc1nc(Cl)ncc1F)N1CCN(C)CC1
InChIInChI=1S/C14H23ClFN5/c1-10(2)12(21-6-4-20(3)5-7-21)9-17-13-11(16)8-18-14(15)19-13/h8,10,12H,4-7,9H2,1-3H3,(H,17,18,19)
InChIKeyBSDSNMBKELFQHC-UHFFFAOYSA-N
XLogP1.95
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine (CID 106194210) is 2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine is CC(C)C(CNc1nc(Cl)ncc1F)N1CCN(C)CC1.
What is the InChIKey of 2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine?
The InChIKey is BSDSNMBKELFQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClFN5/c1-10(2)12(21-6-4-20(3)5-7-21)9-17-13-11(16)8-18-14(15)19-13/h8,10,12H,4-7,9H2,1-3H3,(H,17,18,19).
What are the key properties of 2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine?
2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine has a molecular weight of 315.82 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyrimidin-4-amine is sourced from PubChem (CID 106194210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).