4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine

C12H17F2N5 — CID 122456433

IUPAC4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine
SMILESNc1nc(NCC2CC2)cc(N2CCC(F)(F)C2)n1
InChIInChI=1S/C12H17F2N5/c13-12(14)3-4-19(7-12)10-5-9(17-11(15)18-10)16-6-8-1-2-8/h5,8H,1-4,6-7H2,(H3,15,16,17,18)
InChIKeyHBFDHSSVLUXEPZ-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.73
Rot. Bonds4

About 4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine

4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine (PubChem CID 122456433) has the molecular formula C12H17F2N5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine
PubChem CID122456433
Molecular FormulaC12H17F2N5
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine
SMILESNc1nc(NCC2CC2)cc(N2CCC(F)(F)C2)n1
InChIInChI=1S/C12H17F2N5/c13-12(14)3-4-19(7-12)10-5-9(17-11(15)18-10)16-6-8-1-2-8/h5,8H,1-4,6-7H2,(H3,15,16,17,18)
InChIKeyHBFDHSSVLUXEPZ-UHFFFAOYSA-N
XLogP1.73
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine (CID 122456433) is 4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine is Nc1nc(NCC2CC2)cc(N2CCC(F)(F)C2)n1.
What is the InChIKey of 4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine?
The InChIKey is HBFDHSSVLUXEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N5/c13-12(14)3-4-19(7-12)10-5-9(17-11(15)18-10)16-6-8-1-2-8/h5,8H,1-4,6-7H2,(H3,15,16,17,18).
What are the key properties of 4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine?
4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine has a molecular weight of 269.30 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclopropylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 122456433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).