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

C19H21ClFN5O — CID 57497045

IUPAC(6S)-2-amino-6-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3ccc(Cl)nc3)ccc2F)N=C1N
InChIInChI=1S/C19H21ClFN5O/c1-18(2)16(27)26(4)17(22)25-19(18,3)13-9-11(5-7-14(13)21)24-12-6-8-15(20)23-10-12/h5-10,24H,1-4H3,(H2,22,25)/t19-/m1/s1
InChIKeyRTRKUSOLOVUGEL-LJQANCHMSA-N
MW389.86 g/mol
LogP3.65
Rot. Bonds3

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

(6S)-2-amino-6-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (PubChem CID 57497045) has the molecular formula C19H21ClFN5O and a molecular weight of 389.86 g/mol. Its IUPAC name is (6S)-2-amino-6-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
PubChem CID57497045
Molecular FormulaC19H21ClFN5O
Molecular Weight389.86 g/mol
Exact Mass389.14
IUPAC Name(6S)-2-amino-6-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3ccc(Cl)nc3)ccc2F)N=C1N
InChIInChI=1S/C19H21ClFN5O/c1-18(2)16(27)26(4)17(22)25-19(18,3)13-9-11(5-7-14(13)21)24-12-6-8-15(20)23-10-12/h5-10,24H,1-4H3,(H2,22,25)/t19-/m1/s1
InChIKeyRTRKUSOLOVUGEL-LJQANCHMSA-N
XLogP3.65
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one (CID 57497045) is (6S)-2-amino-6-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3ccc(Cl)nc3)ccc2F)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
The InChIKey is RTRKUSOLOVUGEL-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21ClFN5O/c1-18(2)16(27)26(4)17(22)25-19(18,3)13-9-11(5-7-14(13)21)24-12-6-8-15(20)23-10-12/h5-10,24H,1-4H3,(H2,22,25)/t19-/m1/s1.
What are the key properties of (6S)-2-amino-6-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one?
(6S)-2-amino-6-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one has a molecular weight of 389.86 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-3,5,5,6-tetramethylpyrimidin-4-one is sourced from PubChem (CID 57497045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).