N-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine

C14H22ClFN4 — CID 129253634

IUPACN-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine
SMILESCC(C)(C)N1CCC[C@H]1CCNc1nc(Cl)ncc1F
InChIInChI=1S/C14H22ClFN4/c1-14(2,3)20-8-4-5-10(20)6-7-17-12-11(16)9-18-13(15)19-12/h9-10H,4-8H2,1-3H3,(H,17,18,19)/t10-/m0/s1
InChIKeyNTCUGKMLLTUFDX-JTQLQIEISA-N
MW300.81 g/mol
LogP3.33
Rot. Bonds4

About N-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine

N-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine (PubChem CID 129253634) has the molecular formula C14H22ClFN4 and a molecular weight of 300.81 g/mol. Its IUPAC name is N-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine
PubChem CID129253634
Molecular FormulaC14H22ClFN4
Molecular Weight300.81 g/mol
Exact Mass300.15
IUPAC NameN-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine
SMILESCC(C)(C)N1CCC[C@H]1CCNc1nc(Cl)ncc1F
InChIInChI=1S/C14H22ClFN4/c1-14(2,3)20-8-4-5-10(20)6-7-17-12-11(16)9-18-13(15)19-12/h9-10H,4-8H2,1-3H3,(H,17,18,19)/t10-/m0/s1
InChIKeyNTCUGKMLLTUFDX-JTQLQIEISA-N
XLogP3.33
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine?
The IUPAC name of N-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine (CID 129253634) is N-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine.
What is the SMILES notation for N-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine?
The canonical SMILES for N-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine is CC(C)(C)N1CCC[C@H]1CCNc1nc(Cl)ncc1F.
What is the InChIKey of N-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine?
The InChIKey is NTCUGKMLLTUFDX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22ClFN4/c1-14(2,3)20-8-4-5-10(20)6-7-17-12-11(16)9-18-13(15)19-12/h9-10H,4-8H2,1-3H3,(H,17,18,19)/t10-/m0/s1.
What are the key properties of N-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine?
N-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine has a molecular weight of 300.81 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-1-tert-butylpyrrolidin-2-yl]ethyl]-2-chloro-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 129253634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).