2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide

C14H21F2N5O — CID 71237063

IUPAC2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)Nc1nc(NC2CCC(F)(F)CC2)ncc1C(N)=O
InChIInChI=1S/C14H21F2N5O/c1-8(2)19-12-10(11(17)22)7-18-13(21-12)20-9-3-5-14(15,16)6-4-9/h7-9H,3-6H2,1-2H3,(H2,17,22)(H2,18,19,20,21)
InChIKeySYZORFKRCLCDFJ-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.39
Rot. Bonds5

About 2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide

2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide (PubChem CID 71237063) has the molecular formula C14H21F2N5O and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide
PubChem CID71237063
Molecular FormulaC14H21F2N5O
Molecular Weight313.35 g/mol
Exact Mass313.17
IUPAC Name2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide
SMILESCC(C)Nc1nc(NC2CCC(F)(F)CC2)ncc1C(N)=O
InChIInChI=1S/C14H21F2N5O/c1-8(2)19-12-10(11(17)22)7-18-13(21-12)20-9-3-5-14(15,16)6-4-9/h7-9H,3-6H2,1-2H3,(H2,17,22)(H2,18,19,20,21)
InChIKeySYZORFKRCLCDFJ-UHFFFAOYSA-N
XLogP2.39
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide (CID 71237063) is 2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide is CC(C)Nc1nc(NC2CCC(F)(F)CC2)ncc1C(N)=O.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide?
The InChIKey is SYZORFKRCLCDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N5O/c1-8(2)19-12-10(11(17)22)7-18-13(21-12)20-9-3-5-14(15,16)6-4-9/h7-9H,3-6H2,1-2H3,(H2,17,22)(H2,18,19,20,21).
What are the key properties of 2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide?
2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide has a molecular weight of 313.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluorocyclohexyl)amino]-4-(propan-2-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 71237063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).