N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine

C25H35FN4O3 — CID 165385511

IUPACN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine
SMILESCCOC1CCC(COc2nc(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)cc3)ncc2F)CC1
InChIInChI=1S/C25H35FN4O3/c1-4-31-22-11-5-19(6-12-22)16-32-24-23(26)13-27-25(29-24)28-20-7-9-21(10-8-20)30-14-17(2)33-18(3)15-30/h7-10,13,17-19,22H,4-6,11-12,14-16H2,1-3H3,(H,27,28,29)/t17-,18+,19?,22?
InChIKeyOXWXRGNLFWPCAT-JREAUHRESA-N
MW458.58 g/mol
LogP4.95
Rot. Bonds8

About N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine

N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine (PubChem CID 165385511) has the molecular formula C25H35FN4O3 and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine
PubChem CID165385511
Molecular FormulaC25H35FN4O3
Molecular Weight458.58 g/mol
Exact Mass458.27
IUPAC NameN-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine
SMILESCCOC1CCC(COc2nc(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)cc3)ncc2F)CC1
InChIInChI=1S/C25H35FN4O3/c1-4-31-22-11-5-19(6-12-22)16-32-24-23(26)13-27-25(29-24)28-20-7-9-21(10-8-20)30-14-17(2)33-18(3)15-30/h7-10,13,17-19,22H,4-6,11-12,14-16H2,1-3H3,(H,27,28,29)/t17-,18+,19?,22?
InChIKeyOXWXRGNLFWPCAT-JREAUHRESA-N
XLogP4.95
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine?
The IUPAC name of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine (CID 165385511) is N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine?
The canonical SMILES for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine is CCOC1CCC(COc2nc(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)cc3)ncc2F)CC1.
What is the InChIKey of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine?
The InChIKey is OXWXRGNLFWPCAT-JREAUHRESA-N. The full InChI is InChI=1S/C25H35FN4O3/c1-4-31-22-11-5-19(6-12-22)16-32-24-23(26)13-27-25(29-24)28-20-7-9-21(10-8-20)30-14-17(2)33-18(3)15-30/h7-10,13,17-19,22H,4-6,11-12,14-16H2,1-3H3,(H,27,28,29)/t17-,18+,19?,22?.
What are the key properties of N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine?
N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine has a molecular weight of 458.58 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-4-[(4-ethoxycyclohexyl)methoxy]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 165385511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).