1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

C28H29Cl2N5O2 — CID 6539001

IUPAC1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(N(Cc3ccccc3)c3cc(Cl)ccc3Cl)n2)cc1
InChIInChI=1S/C28H29Cl2N5O2/c1-34(2)18-23(36)19-37-24-11-9-22(10-12-24)32-28-31-15-14-27(33-28)35(17-20-6-4-3-5-7-20)26-16-21(29)8-13-25(26)30/h3-16,23,36H,17-19H2,1-2H3,(H,31,32,33)
InChIKeyQTWWPQCPRVZKCB-UHFFFAOYSA-N
MW538.48 g/mol
LogP6.17
Rot. Bonds11

About 1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (PubChem CID 6539001) has the molecular formula C28H29Cl2N5O2 and a molecular weight of 538.48 g/mol. Its IUPAC name is 1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
PubChem CID6539001
Molecular FormulaC28H29Cl2N5O2
Molecular Weight538.48 g/mol
Exact Mass537.17
IUPAC Name1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(N(Cc3ccccc3)c3cc(Cl)ccc3Cl)n2)cc1
InChIInChI=1S/C28H29Cl2N5O2/c1-34(2)18-23(36)19-37-24-11-9-22(10-12-24)32-28-31-15-14-27(33-28)35(17-20-6-4-3-5-7-20)26-16-21(29)8-13-25(26)30/h3-16,23,36H,17-19H2,1-2H3,(H,31,32,33)
InChIKeyQTWWPQCPRVZKCB-UHFFFAOYSA-N
XLogP6.17
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (CID 6539001) is 1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is CN(C)CC(O)COc1ccc(Nc2nccc(N(Cc3ccccc3)c3cc(Cl)ccc3Cl)n2)cc1.
What is the InChIKey of 1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The InChIKey is QTWWPQCPRVZKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O2/c1-34(2)18-23(36)19-37-24-11-9-22(10-12-24)32-28-31-15-14-27(33-28)35(17-20-6-4-3-5-7-20)26-16-21(29)8-13-25(26)30/h3-16,23,36H,17-19H2,1-2H3,(H,31,32,33).
What are the key properties of 1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol has a molecular weight of 538.48 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(N-benzyl-2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 6539001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).