1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

C21H24ClN5O2 — CID 6538987

IUPAC1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H24ClN5O2/c1-27(2)13-16(28)14-29-17-9-7-15(8-10-17)24-21-23-12-11-20(26-21)25-19-6-4-3-5-18(19)22/h3-12,16,28H,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyDIWXPXNCGSGMLS-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.92
Rot. Bonds9

About 1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol

1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (PubChem CID 6538987) has the molecular formula C21H24ClN5O2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
PubChem CID6538987
Molecular FormulaC21H24ClN5O2
Molecular Weight413.91 g/mol
Exact Mass413.16
IUPAC Name1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H24ClN5O2/c1-27(2)13-16(28)14-29-17-9-7-15(8-10-17)24-21-23-12-11-20(26-21)25-19-6-4-3-5-18(19)22/h3-12,16,28H,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyDIWXPXNCGSGMLS-UHFFFAOYSA-N
XLogP3.92
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol (CID 6538987) is 1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The InChIKey is DIWXPXNCGSGMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2/c1-27(2)13-16(28)14-29-17-9-7-15(8-10-17)24-21-23-12-11-20(26-21)25-19-6-4-3-5-18(19)22/h3-12,16,28H,13-14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol?
1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol has a molecular weight of 413.91 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 6538987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).