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

C13H20ClFN4 — CID 89188951

IUPACN-[(1-tert-butylpyrrolidin-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine
SMILESCC(C)(C)N1CCCC1CNc1nc(Cl)ncc1F
InChIInChI=1S/C13H20ClFN4/c1-13(2,3)19-6-4-5-9(19)7-16-11-10(15)8-17-12(14)18-11/h8-9H,4-7H2,1-3H3,(H,16,17,18)
InChIKeyKABXHPSTXVRKAN-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.94
Rot. Bonds3

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

N-[(1-tert-butylpyrrolidin-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine (PubChem CID 89188951) has the molecular formula C13H20ClFN4 and a molecular weight of 286.78 g/mol. Its IUPAC name is N-[(1-tert-butylpyrrolidin-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1-tert-butylpyrrolidin-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine
PubChem CID89188951
Molecular FormulaC13H20ClFN4
Molecular Weight286.78 g/mol
Exact Mass286.14
IUPAC NameN-[(1-tert-butylpyrrolidin-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine
SMILESCC(C)(C)N1CCCC1CNc1nc(Cl)ncc1F
InChIInChI=1S/C13H20ClFN4/c1-13(2,3)19-6-4-5-9(19)7-16-11-10(15)8-17-12(14)18-11/h8-9H,4-7H2,1-3H3,(H,16,17,18)
InChIKeyKABXHPSTXVRKAN-UHFFFAOYSA-N
XLogP2.94
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butylpyrrolidin-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine?
The IUPAC name of N-[(1-tert-butylpyrrolidin-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine (CID 89188951) is N-[(1-tert-butylpyrrolidin-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine.
What is the SMILES notation for N-[(1-tert-butylpyrrolidin-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine?
The canonical SMILES for N-[(1-tert-butylpyrrolidin-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine is CC(C)(C)N1CCCC1CNc1nc(Cl)ncc1F.
What is the InChIKey of N-[(1-tert-butylpyrrolidin-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine?
The InChIKey is KABXHPSTXVRKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN4/c1-13(2,3)19-6-4-5-9(19)7-16-11-10(15)8-17-12(14)18-11/h8-9H,4-7H2,1-3H3,(H,16,17,18).
What are the key properties of N-[(1-tert-butylpyrrolidin-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine?
N-[(1-tert-butylpyrrolidin-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine has a molecular weight of 286.78 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butylpyrrolidin-2-yl)methyl]-2-chloro-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 89188951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).