1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol

C22H27N5O2 — CID 6539003

IUPAC1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCc1cnc(Nc2ccc(OCC(O)CN(C)C)cc2)nc1Nc1ccccc1
InChIInChI=1S/C22H27N5O2/c1-16-13-23-22(26-21(16)24-17-7-5-4-6-8-17)25-18-9-11-20(12-10-18)29-15-19(28)14-27(2)3/h4-13,19,28H,14-15H2,1-3H3,(H2,23,24,25,26)
InChIKeyRDLYLDRPPNVESE-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.57
Rot. Bonds9

About 1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol

1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol (PubChem CID 6539003) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol
PubChem CID6539003
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCc1cnc(Nc2ccc(OCC(O)CN(C)C)cc2)nc1Nc1ccccc1
InChIInChI=1S/C22H27N5O2/c1-16-13-23-22(26-21(16)24-17-7-5-4-6-8-17)25-18-9-11-20(12-10-18)29-15-19(28)14-27(2)3/h4-13,19,28H,14-15H2,1-3H3,(H2,23,24,25,26)
InChIKeyRDLYLDRPPNVESE-UHFFFAOYSA-N
XLogP3.57
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 16722836
CID 16722836
CID 59174488
CID 59174488
CID 5330244
CID 5330244
CID 6539010
CID 6539010
CID 802942
CID 802942
CID 3496894
CID 3496894
CID 4475481
CID 4475481
CID 4478473
CID 4478473
CID 5330211
CID 5330211
CID 5330216
CID 5330216
CID 5330243
CID 5330243
CID 5330245
CID 5330245

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol (CID 6539003) is 1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol is Cc1cnc(Nc2ccc(OCC(O)CN(C)C)cc2)nc1Nc1ccccc1.
What is the InChIKey of 1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol?
The InChIKey is RDLYLDRPPNVESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16-13-23-22(26-21(16)24-17-7-5-4-6-8-17)25-18-9-11-20(12-10-18)29-15-19(28)14-27(2)3/h4-13,19,28H,14-15H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol?
1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol has a molecular weight of 393.49 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenoxy]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 6539003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).