2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol

C20H20N4O3 — CID 52944211

IUPAC2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol
SMILESOCC(Cc1ccccc1)Nc1nccc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H20N4O3/c25-12-16(10-14-4-2-1-3-5-14)23-20-21-9-8-19(24-20)22-15-6-7-17-18(11-15)27-13-26-17/h1-9,11,16,25H,10,12-13H2,(H2,21,22,23,24)
InChIKeyUGORNYGYRYWTPT-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.96
Rot. Bonds7

About 2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol

2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol (PubChem CID 52944211) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol
PubChem CID52944211
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol
SMILESOCC(Cc1ccccc1)Nc1nccc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H20N4O3/c25-12-16(10-14-4-2-1-3-5-14)23-20-21-9-8-19(24-20)22-15-6-7-17-18(11-15)27-13-26-17/h1-9,11,16,25H,10,12-13H2,(H2,21,22,23,24)
InChIKeyUGORNYGYRYWTPT-UHFFFAOYSA-N
XLogP2.96
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol (CID 52944211) is 2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol is OCC(Cc1ccccc1)Nc1nccc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol?
The InChIKey is UGORNYGYRYWTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-12-16(10-14-4-2-1-3-5-14)23-20-21-9-8-19(24-20)22-15-6-7-17-18(11-15)27-13-26-17/h1-9,11,16,25H,10,12-13H2,(H2,21,22,23,24).
What are the key properties of 2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol?
2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol has a molecular weight of 364.41 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-ylamino)pyrimidin-2-yl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 52944211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).