4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine

C12H20F3N5 — CID 154224986

IUPAC4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(CC2CCCN2CCC(F)(F)F)C=CN1
InChIInChI=1S/C12H20F3N5/c13-12(14,15)4-7-20-6-1-2-9(20)8-11(17)3-5-18-10(16)19-11/h3,5,9H,1-2,4,6-8,17H2,(H3,16,18,19)
InChIKeyZQNFYJSTRSWWIT-UHFFFAOYSA-N
MW291.32 g/mol
LogP0.88
Rot. Bonds4

About 4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine

4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine (PubChem CID 154224986) has the molecular formula C12H20F3N5 and a molecular weight of 291.32 g/mol. Its IUPAC name is 4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine
PubChem CID154224986
Molecular FormulaC12H20F3N5
Molecular Weight291.32 g/mol
Exact Mass291.17
IUPAC Name4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(CC2CCCN2CCC(F)(F)F)C=CN1
InChIInChI=1S/C12H20F3N5/c13-12(14,15)4-7-20-6-1-2-9(20)8-11(17)3-5-18-10(16)19-11/h3,5,9H,1-2,4,6-8,17H2,(H3,16,18,19)
InChIKeyZQNFYJSTRSWWIT-UHFFFAOYSA-N
XLogP0.88
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-pyrrolidin-1-ylpropyl)-1H-pyrimidine-2,4-diamine
CID 152770704
4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine
CID 154253562
4-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrimidine-2,4-diamine
CID 154376550
4-(pyrrolidin-2-ylmethyl)-1H-pyrimidine-2,4-diamine;hydrochloride
CID 157946324

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine (CID 154224986) is 4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine is NC1=NC(N)(CC2CCCN2CCC(F)(F)F)C=CN1.
What is the InChIKey of 4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine?
The InChIKey is ZQNFYJSTRSWWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5/c13-12(14,15)4-7-20-6-1-2-9(20)8-11(17)3-5-18-10(16)19-11/h3,5,9H,1-2,4,6-8,17H2,(H3,16,18,19).
What are the key properties of 4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine?
4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine has a molecular weight of 291.32 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methyl]-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 154224986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).