1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C24H29ClN4O4 — CID 147238370

About 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 147238370) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 147238370
• Molecular Formula: C24H29ClN4O4
• Molecular Weight: 472.97 g/mol
• Exact Mass: 472.19
• IUPAC Name: 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cc(Cl)cc(-c2nc(C[C@H]3CCOC3)cc(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C24H29ClN4O4/c1-14-23(15(2)33-29-14)22-10-19(6-16-4-5-31-12-16)27-24(28-22)17-7-18(25)9-21(8-17)32-13-20(30)11-26-3/h7-10,16,20,26,30H,4-6,11-13H2,1-3H3/t16-,20?/m1/s1
• InChIKey: CKGYIGPTHJDEBA-QRIPLOBPSA-N
• XLogP: 3.61
• TPSA: 102.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.97
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 147238370) is 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(C[C@H]3CCOC3)cc(-c3c(C)noc3C)n2)c1.

What is the InChIKey of 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is CKGYIGPTHJDEBA-QRIPLOBPSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-14-23(15(2)33-29-14)22-10-19(6-16-4-5-31-12-16)27-24(28-22)17-7-18(25)9-21(8-17)32-13-20(30)11-26-3/h7-10,16,20,26,30H,4-6,11-13H2,1-3H3/t16-,20?/m1/s1.

What are the key properties of 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 472.97 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S)-oxolan-3-yl]methyl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 147238370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).