2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile

C11H13F2N5 — CID 134543580

IUPAC2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCC2CCNCC2(F)F)nc1
InChIInChI=1S/C11H13F2N5/c12-11(13)7-15-2-1-9(11)6-18-10-16-4-8(3-14)5-17-10/h4-5,9,15H,1-2,6-7H2,(H,16,17,18)
InChIKeyQHAABZRORYBUFC-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.00
Rot. Bonds3

About 2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile

2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 134543580) has the molecular formula C11H13F2N5 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile
PubChem CID134543580
Molecular FormulaC11H13F2N5
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCC2CCNCC2(F)F)nc1
InChIInChI=1S/C11H13F2N5/c12-11(13)7-15-2-1-9(11)6-18-10-16-4-8(3-14)5-17-10/h4-5,9,15H,1-2,6-7H2,(H,16,17,18)
InChIKeyQHAABZRORYBUFC-UHFFFAOYSA-N
XLogP1.00
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-2-(4-methyl-1-piperidinyl)-5-pyrimidinecarbonitrile
CID 25020934
N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]pyrimidin-2-amine
CID 71978664
2-(Piperazin-1-YL)-5-(trifluoromethyl)pyrimidine
CID 16314797
4-Amino-2-(piperidin-1-yl)pyrimidine-5-carbonitrile
CID 2794592
2-(Piperidin-4-yl)pyrimidine-5-carbonitrile dihydrochloride
CID 155821054
2-(Piperidin-2-yl)-5-(trifluoromethyl)pyrimidine hydrochloride
CID 155859066
5-Methyl-2-(piperidin-4-yl)pyrimidine dihydrochloride
CID 165986136
2-(Piperidin-1-yl)pyrimidine-5-carbonitrile
CID 37134553
5-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]pyrimidin-2-amine
CID 97194897
4-N,4-N,5-trimethyl-2-N-[2-[(3R)-1-methylpiperidin-3-yl]ethyl]pyrimidine-2,4-diamine
CID 125518351
4-amino-2-[[(3R)-1-cyclopentylpiperidin-3-yl]methylamino]pyrimidine-5-carbonitrile
CID 171359816
5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-2-amine
CID 22135716

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile (CID 134543580) is 2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCC2CCNCC2(F)F)nc1.
What is the InChIKey of 2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is QHAABZRORYBUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N5/c12-11(13)7-15-2-1-9(11)6-18-10-16-4-8(3-14)5-17-10/h4-5,9,15H,1-2,6-7H2,(H,16,17,18).
What are the key properties of 2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile?
2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 253.26 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoropiperidin-4-yl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 134543580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).