(6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one

C18H23F3N4O — CID 56655126

IUPAC(6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NCC3CC3(F)F)ccc2F)N=C1N
InChIInChI=1S/C18H23F3N4O/c1-16(2)14(26)25(4)15(22)24-17(16,3)12-7-11(5-6-13(12)19)23-9-10-8-18(10,20)21/h5-7,10,23H,8-9H2,1-4H3,(H2,22,24)/t10?,17-/m1/s1
InChIKeyBYNHBLDZVKIZRH-NPMYUJNRSA-N
MW368.40 g/mol
LogP2.92
Rot. Bonds4

About (6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one

(6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 56655126) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is (6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID56655126
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC Name(6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NCC3CC3(F)F)ccc2F)N=C1N
InChIInChI=1S/C18H23F3N4O/c1-16(2)14(26)25(4)15(22)24-17(16,3)12-7-11(5-6-13(12)19)23-9-10-8-18(10,20)21/h5-7,10,23H,8-9H2,1-4H3,(H2,22,24)/t10?,17-/m1/s1
InChIKeyBYNHBLDZVKIZRH-NPMYUJNRSA-N
XLogP2.92
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2z,6s)-2-Imino-6-Methyl-3-{3-[(4r)-2-Oxo-4-Phenylpyrrolidin-1-Yl]benzyl}-6-(Propan-2-Yl)tetrahydropyrimidin-4(1h)-One
CID 71738915
(6S)-2-amino-3-[[3-fluoro-5-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]phenyl]methyl]-6-methyl-6-propan-2-yl-5H-pyrimidin-4-one
CID 89818372
(6S)-2-amino-6-methyl-3-[[3-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]phenyl]methyl]-6-propan-2-yl-5H-pyrimidin-4-one
CID 118728410
2-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenylamino]-cyclopentanecarbonitrile
CID 56649992
4-[3-(2-Amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl)-4-fluoroanilino]-3-(trifluoromethyl)benzonitrile
CID 57497101
3-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenylamino]-benzonitrile
CID 57516125
5-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenylamino]-2-methyl-benzonitrile
CID 57516127
(S)-3-(3-(2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydropyrimidin-4-yl)-4-fluorophenylamino)-4-fluorobenzonitrile
CID 66727454
(S)-4-(3-(2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydropyrimidin-4-yl)-4-fluorophenylamino)benzonitrile
CID 66727497
N-[3-((S)-2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-4-fluoro-phenyl]-isobutyramide
CID 66727564
(S)-4-(3-(2-Amino-1,4,5,5-tetramethyl-6-oxo-1,4,5,6-tetrahydropyrimidin-4-yl)-4-fluorophenylamino)-2,5-difluorobenzonitrile
CID 66727633
2-Amino-6-[2-fluoro-5-(4-methylanilino)phenyl]-3,5,5,6-tetramethylpyrimidin-4-one
CID 66727561

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 56655126) is (6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CN1C(=O)C(C)(C)[C@@](C)(c2cc(NCC3CC3(F)F)ccc2F)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is BYNHBLDZVKIZRH-NPMYUJNRSA-N. The full InChI is InChI=1S/C18H23F3N4O/c1-16(2)14(26)25(4)15(22)24-17(16,3)12-7-11(5-6-13(12)19)23-9-10-8-18(10,20)21/h5-7,10,23H,8-9H2,1-4H3,(H2,22,24)/t10?,17-/m1/s1.
What are the key properties of (6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 368.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[5-[(2,2-difluorocyclopropyl)methylamino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 56655126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).