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

C24H24F2N4 — CID 160501892

IUPAC1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile
SMILESC=C1[C@@H](c2ccc(C3(C#N)CCC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C(N)N1C
InChIInChI=1S/C24H24F2N4/c1-15-21(16-5-7-17(8-6-16)24(14-27)11-4-12-24)23(2,29-22(28)30(15)3)19-10-9-18(25)13-20(19)26/h5-10,13,21H,1,4,11-12H2,2-3H3,(H2,28,29)/t21-,23+/m0/s1
InChIKeyQRWVBTRGUYUBKR-JTHBVZDNSA-N
MW406.48 g/mol
LogP4.68
Rot. Bonds3

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

1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile (PubChem CID 160501892) has the molecular formula C24H24F2N4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile
PubChem CID160501892
Molecular FormulaC24H24F2N4
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile
SMILESC=C1[C@@H](c2ccc(C3(C#N)CCC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C(N)N1C
InChIInChI=1S/C24H24F2N4/c1-15-21(16-5-7-17(8-6-16)24(14-27)11-4-12-24)23(2,29-22(28)30(15)3)19-10-9-18(25)13-20(19)26/h5-10,13,21H,1,4,11-12H2,2-3H3,(H2,28,29)/t21-,23+/m0/s1
InChIKeyQRWVBTRGUYUBKR-JTHBVZDNSA-N
XLogP4.68
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4S,5R)-2-amino-1,4-dimethyl-6-methylidene-4-phenyl-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
CID 70136785
(5R,6S)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89015191
1-[4-[(4S,5S)-2-amino-4-(2,3-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile
CID 89005133
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
CID 51351919
(4S,5R)-5-(4-tert-butylphenyl)-4-(3,5-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-2-amine
CID 70138330
1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile
CID 64560794
3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387760
3-[5-[2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 70131501
CID 89247960
CID 89247960
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5H-pyrimidin-4-one
CID 52933375
(5R,6S)-2-amino-6-(2,5-difluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
CID 59388226
3-[(4S,5R)-2-amino-5-[4-(2-hydroxypropan-2-yl)phenyl]-1,4-dimethyl-6-methylidene-5H-pyrimidin-4-yl]benzonitrile
CID 70136068

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile (CID 160501892) is 1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile is C=C1[C@@H](c2ccc(C3(C#N)CCC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C(N)N1C.
What is the InChIKey of 1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile?
The InChIKey is QRWVBTRGUYUBKR-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H24F2N4/c1-15-21(16-5-7-17(8-6-16)24(14-27)11-4-12-24)23(2,29-22(28)30(15)3)19-10-9-18(25)13-20(19)26/h5-10,13,21H,1,4,11-12H2,2-3H3,(H2,28,29)/t21-,23+/m0/s1.
What are the key properties of 1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile?
1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile has a molecular weight of 406.48 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-methylidene-5H-pyrimidin-5-yl]phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 160501892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).