3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide

C14H16Cl2N6O — CID 68540665

IUPAC3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide
SMILESNC(=O)CCNc1nc(NCc2ccc(Cl)c(Cl)c2)ncc1N
InChIInChI=1S/C14H16Cl2N6O/c15-9-2-1-8(5-10(9)16)6-20-14-21-7-11(17)13(22-14)19-4-3-12(18)23/h1-2,5,7H,3-4,6,17H2,(H2,18,23)(H2,19,20,21,22)
InChIKeyFMWFIYJOVFUDDL-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.27
Rot. Bonds7

About 3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide

3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide (PubChem CID 68540665) has the molecular formula C14H16Cl2N6O and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide.

Molecular Properties

Compound Name3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide
PubChem CID68540665
Molecular FormulaC14H16Cl2N6O
Molecular Weight355.23 g/mol
Exact Mass354.08
IUPAC Name3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide
SMILESNC(=O)CCNc1nc(NCc2ccc(Cl)c(Cl)c2)ncc1N
InChIInChI=1S/C14H16Cl2N6O/c15-9-2-1-8(5-10(9)16)6-20-14-21-7-11(17)13(22-14)19-4-3-12(18)23/h1-2,5,7H,3-4,6,17H2,(H2,18,23)(H2,19,20,21,22)
InChIKeyFMWFIYJOVFUDDL-UHFFFAOYSA-N
XLogP2.27
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide?
The IUPAC name of 3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide (CID 68540665) is 3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide.
What is the SMILES notation for 3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide?
The canonical SMILES for 3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide is NC(=O)CCNc1nc(NCc2ccc(Cl)c(Cl)c2)ncc1N.
What is the InChIKey of 3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide?
The InChIKey is FMWFIYJOVFUDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N6O/c15-9-2-1-8(5-10(9)16)6-20-14-21-7-11(17)13(22-14)19-4-3-12(18)23/h1-2,5,7H,3-4,6,17H2,(H2,18,23)(H2,19,20,21,22).
What are the key properties of 3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide?
3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide has a molecular weight of 355.23 g/mol, XLogP of 2.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-2-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]amino]propanamide is sourced from PubChem (CID 68540665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).