4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide

C28H28ClF3N6O3 — CID 135385605

About 4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide

4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide (PubChem CID 135385605) has the molecular formula C28H28ClF3N6O3 and a molecular weight of 589.02 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
• PubChem CID: 135385605
• Molecular Formula: C28H28ClF3N6O3
• Molecular Weight: 589.02 g/mol
• Exact Mass: 588.19
• IUPAC Name: 4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide
• SMILES: O=C(Nc1cc(N2CCN(CC3CC3)CC2)cc(C(F)(F)F)c1)c1ccc(Cl)c(Oc2ncnc3c2OCCN3)c1
• InChI: InChI=1S/C28H28ClF3N6O3/c29-22-4-3-18(11-23(22)41-27-24-25(34-16-35-27)33-5-10-40-24)26(39)36-20-12-19(28(30,31)32)13-21(14-20)38-8-6-37(7-9-38)15-17-1-2-17/h3-4,11-14,16-17H,1-2,5-10,15H2,(H,36,39)(H,33,34,35)
• InChIKey: QPWGZWQIDKQOQA-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.02
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide?

The IUPAC name of 4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide (CID 135385605) is 4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide.

What is the SMILES notation for 4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide?

The canonical SMILES for 4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide is O=C(Nc1cc(N2CCN(CC3CC3)CC2)cc(C(F)(F)F)c1)c1ccc(Cl)c(Oc2ncnc3c2OCCN3)c1.

What is the InChIKey of 4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide?

The InChIKey is QPWGZWQIDKQOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O3/c29-22-4-3-18(11-23(22)41-27-24-25(34-16-35-27)33-5-10-40-24)26(39)36-20-12-19(28(30,31)32)13-21(14-20)38-8-6-37(7-9-38)15-17-1-2-17/h3-4,11-14,16-17H,1-2,5-10,15H2,(H,36,39)(H,33,34,35).

What are the key properties of 4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide?

4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide has a molecular weight of 589.02 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-3-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)benzamide is sourced from PubChem (CID 135385605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).