N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C25H23F2N5O4 — CID 25195726

IUPACN-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC(CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1
InChIInChI=1S/C25H23F2N5O4/c1-14-22(15(2)36-32-14)23(34)31-21(13-33)17-3-7-19(8-4-17)30-25-28-11-18(12-29-25)16-5-9-20(10-6-16)35-24(26)27/h3-12,21,24,33H,13H2,1-2H3,(H,31,34)(H,28,29,30)
InChIKeyPAYWBMQQJTVTPK-UHFFFAOYSA-N
MW495.49 g/mol
LogP4.56
Rot. Bonds9

About N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 25195726) has the molecular formula C25H23F2N5O4 and a molecular weight of 495.49 g/mol. Its IUPAC name is N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID25195726
Molecular FormulaC25H23F2N5O4
Molecular Weight495.49 g/mol
Exact Mass495.17
IUPAC NameN-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC(CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1
InChIInChI=1S/C25H23F2N5O4/c1-14-22(15(2)36-32-14)23(34)31-21(13-33)17-3-7-19(8-4-17)30-25-28-11-18(12-29-25)16-5-9-20(10-6-16)35-24(26)27/h3-12,21,24,33H,13H2,1-2H3,(H,31,34)(H,28,29,30)
InChIKeyPAYWBMQQJTVTPK-UHFFFAOYSA-N
XLogP4.56
TPSA122.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-(4-methylpiperazin-1-yl)propan-1-one
CID 25196834
N-[(1R)-2-hydroxy-1-phenylethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 103944578
(2R)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 70915125
3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2R)-2-hydroxycyclopentyl]butan-2-one
CID 58542222
3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one
CID 58542206
(3S)-3-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-hydroxy-1-[(1R,2S)-2-hydroxycyclopentyl]butan-2-one
CID 58542310
(2S)-2-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-hydroxy-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 25196374
5-[4-(difluoromethoxy)phenyl]-N-(4-methyl-3-nitrophenyl)pyrimidin-2-amine
CID 68729297
N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine
CID 25195612
4-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzoyl]-1-methylpiperazine-2-carbaldehyde
CID 174597896
N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 43020451
methyl (3R)-3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-3-(4-methylsulfanylphenyl)propanoate
CID 95298795

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 25195726) is N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NC(CO)c1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1.
What is the InChIKey of N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is PAYWBMQQJTVTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O4/c1-14-22(15(2)36-32-14)23(34)31-21(13-33)17-3-7-19(8-4-17)30-25-28-11-18(12-29-25)16-5-9-20(10-6-16)35-24(26)27/h3-12,21,24,33H,13H2,1-2H3,(H,31,34)(H,28,29,30).
What are the key properties of N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[5-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]phenyl]-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 25195726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).