(3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile

C22H19FN4O2 — CID 11025572

IUPAC(3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](Nc2ccc(F)cc2)[C@H]1Oc1ncccn1
InChIInChI=1S/C22H19FN4O2/c1-22(2)20(28-21-25-10-3-11-26-21)19(27-16-7-5-15(23)6-8-16)17-12-14(13-24)4-9-18(17)29-22/h3-12,19-20,27H,1-2H3/t19-,20+/m0/s1
InChIKeyLJSRZNSSUQVAER-VQTJNVASSA-N
MW390.42 g/mol
LogP4.26
Rot. Bonds4

About (3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile

(3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile (PubChem CID 11025572) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile
PubChem CID11025572
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name(3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2[C@H](Nc2ccc(F)cc2)[C@H]1Oc1ncccn1
InChIInChI=1S/C22H19FN4O2/c1-22(2)20(28-21-25-10-3-11-26-21)19(27-16-7-5-15(23)6-8-16)17-12-14(13-24)4-9-18(17)29-22/h3-12,19-20,27H,1-2H3/t19-,20+/m0/s1
InChIKeyLJSRZNSSUQVAER-VQTJNVASSA-N
XLogP4.26
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile (CID 11025572) is (3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2[C@H](Nc2ccc(F)cc2)[C@H]1Oc1ncccn1.
What is the InChIKey of (3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is LJSRZNSSUQVAER-VQTJNVASSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-22(2)20(28-21-25-10-3-11-26-21)19(27-16-7-5-15(23)6-8-16)17-12-14(13-24)4-9-18(17)29-22/h3-12,19-20,27H,1-2H3/t19-,20+/m0/s1.
What are the key properties of (3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile?
(3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 390.42 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluoroanilino)-2,2-dimethyl-3-pyrimidin-2-yloxy-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 11025572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).