3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide

C20H21N5O2 — CID 68911475

IUPAC3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCOc1ccccc1-c1cc(Nc2ccc(C(N)CC(N)=O)cc2)ncn1
InChIInChI=1S/C20H21N5O2/c1-27-18-5-3-2-4-15(18)17-11-20(24-12-23-17)25-14-8-6-13(7-9-14)16(21)10-19(22)26/h2-9,11-12,16H,10,21H2,1H3,(H2,22,26)(H,23,24,25)
InChIKeyNGECRGCVOWKKDH-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.77
Rot. Bonds7

About 3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide

3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide (PubChem CID 68911475) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide
PubChem CID68911475
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide
SMILESCOc1ccccc1-c1cc(Nc2ccc(C(N)CC(N)=O)cc2)ncn1
InChIInChI=1S/C20H21N5O2/c1-27-18-5-3-2-4-15(18)17-11-20(24-12-23-17)25-14-8-6-13(7-9-14)16(21)10-19(22)26/h2-9,11-12,16H,10,21H2,1H3,(H2,22,26)(H,23,24,25)
InChIKeyNGECRGCVOWKKDH-UHFFFAOYSA-N
XLogP2.77
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide?
The IUPAC name of 3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide (CID 68911475) is 3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for 3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for 3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide is COc1ccccc1-c1cc(Nc2ccc(C(N)CC(N)=O)cc2)ncn1.
What is the InChIKey of 3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide?
The InChIKey is NGECRGCVOWKKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-27-18-5-3-2-4-15(18)17-11-20(24-12-23-17)25-14-8-6-13(7-9-14)16(21)10-19(22)26/h2-9,11-12,16H,10,21H2,1H3,(H2,22,26)(H,23,24,25).
What are the key properties of 3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide?
3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide has a molecular weight of 363.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 68911475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).