1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile

C25H26F2N4 — CID 70135717

About 1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile

1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 70135717) has the molecular formula C25H26F2N4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 70135717
• Molecular Formula: C25H26F2N4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.21
• IUPAC Name: 1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile
• SMILES: C=C1[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(C3(C#N)CC3)c2)N=C(N)N1C
• InChI: InChI=1S/C25H26F2N4/c1-16-21(17-8-10-18(11-9-17)24(3,26)27)23(2,30-22(29)31(16)4)19-6-5-7-20(14-19)25(15-28)12-13-25/h5-11,14,21H,1,12-13H2,2-4H3,(H2,29,30)/t21-,23+/m0/s1
• InChIKey: OENRUASFURCDTP-JTHBVZDNSA-N
• XLogP: 5.13
• TPSA: 65.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile (CID 70135717) is 1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile is C=C1[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccc(C3(C#N)CC3)c2)N=C(N)N1C.

What is the InChIKey of 1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is OENRUASFURCDTP-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H26F2N4/c1-16-21(17-8-10-18(11-9-17)24(3,26)27)23(2,30-22(29)31(16)4)19-6-5-7-20(14-19)25(15-28)12-13-25/h5-11,14,21H,1,12-13H2,2-4H3,(H2,29,30)/t21-,23+/m0/s1.

What are the key properties of 1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile?

1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 420.51 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 70135717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).