(8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

C24H33FN4O2 — CID 169032962

IUPAC(8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1c1cc(=O)n2c(n1)N(CC(F)c1ccccc1)[C@H](C(C)(C)C)CC2
InChIInChI=1S/C24H33FN4O2/c1-17-16-31-13-12-27(17)21-14-22(30)28-11-10-20(24(2,3)4)29(23(28)26-21)15-19(25)18-8-6-5-7-9-18/h5-9,14,17,19-20H,10-13,15-16H2,1-4H3/t17-,19?,20+/m1/s1
InChIKeyMJWYLTOMTZGKTQ-BPYOIECJSA-N
MW428.55 g/mol
LogP3.80
Rot. Bonds4

About (8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

(8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 169032962) has the molecular formula C24H33FN4O2 and a molecular weight of 428.55 g/mol. Its IUPAC name is (8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID169032962
Molecular FormulaC24H33FN4O2
Molecular Weight428.55 g/mol
Exact Mass428.26
IUPAC Name(8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1c1cc(=O)n2c(n1)N(CC(F)c1ccccc1)[C@H](C(C)(C)C)CC2
InChIInChI=1S/C24H33FN4O2/c1-17-16-31-13-12-27(17)21-14-22(30)28-11-10-20(24(2,3)4)29(23(28)26-21)15-19(25)18-8-6-5-7-9-18/h5-9,14,17,19-20H,10-13,15-16H2,1-4H3/t17-,19?,20+/m1/s1
InChIKeyMJWYLTOMTZGKTQ-BPYOIECJSA-N
XLogP3.80
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of (8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 169032962) is (8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(CC(F)c1ccccc1)[C@H](C(C)(C)C)CC2.
What is the InChIKey of (8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is MJWYLTOMTZGKTQ-BPYOIECJSA-N. The full InChI is InChI=1S/C24H33FN4O2/c1-17-16-31-13-12-27(17)21-14-22(30)28-11-10-20(24(2,3)4)29(23(28)26-21)15-19(25)18-8-6-5-7-9-18/h5-9,14,17,19-20H,10-13,15-16H2,1-4H3/t17-,19?,20+/m1/s1.
What are the key properties of (8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
(8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 428.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-tert-butyl-9-(2-fluoro-2-phenylethyl)-2-[(3R)-3-methylmorpholin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 169032962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).