N-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C20H22F2N4O5 — CID 122604539

IUPACN-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIInChI=1S/C20H22F2N4O5/c1-4-17(27)25-13-9-30-10-14(13)26-20-23-6-11(7-24-20)31-8-12-18(21)15(28-2)5-16(29-3)19(12)22/h4-7,13-14H,1,8-10H2,2-3H3,(H,25,27)(H,23,24,26)/t13-,14+/m0/s1
InChIKeyFPLYXYDSEPGNHS-UONOGXRCSA-N
MW436.42 g/mol
LogP1.83
Rot. Bonds9

About N-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide

N-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 122604539) has the molecular formula C20H22F2N4O5 and a molecular weight of 436.42 g/mol. Its IUPAC name is N-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID122604539
Molecular FormulaC20H22F2N4O5
Molecular Weight436.42 g/mol
Exact Mass436.16
IUPAC NameN-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1COC[C@H]1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIInChI=1S/C20H22F2N4O5/c1-4-17(27)25-13-9-30-10-14(13)26-20-23-6-11(7-24-20)31-8-12-18(21)15(28-2)5-16(29-3)19(12)22/h4-7,13-14H,1,8-10H2,2-3H3,(H,25,27)(H,23,24,26)/t13-,14+/m0/s1
InChIKeyFPLYXYDSEPGNHS-UONOGXRCSA-N
XLogP1.83
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 122604539) is N-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1.
What is the InChIKey of N-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is FPLYXYDSEPGNHS-UONOGXRCSA-N. The full InChI is InChI=1S/C20H22F2N4O5/c1-4-17(27)25-13-9-30-10-14(13)26-20-23-6-11(7-24-20)31-8-12-18(21)15(28-2)5-16(29-3)19(12)22/h4-7,13-14H,1,8-10H2,2-3H3,(H,25,27)(H,23,24,26)/t13-,14+/m0/s1.
What are the key properties of N-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
N-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 436.42 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 122604539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).