N,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide

C16H17Cl2N7O3 — CID 10741077

IUPACN,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide
SMILESNC(=O)CCN(CCC(N)=O)C(=O)c1cccc(Nc2nc(Cl)nc(Cl)n2)c1
InChIInChI=1S/C16H17Cl2N7O3/c17-14-22-15(18)24-16(23-14)21-10-3-1-2-9(8-10)13(28)25(6-4-11(19)26)7-5-12(20)27/h1-3,8H,4-7H2,(H2,19,26)(H2,20,27)(H,21,22,23,24)
InChIKeySMYAWTPRUJJHRL-UHFFFAOYSA-N
MW426.26 g/mol
LogP1.12
Rot. Bonds9

About N,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide

N,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide (PubChem CID 10741077) has the molecular formula C16H17Cl2N7O3 and a molecular weight of 426.26 g/mol. Its IUPAC name is N,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide
PubChem CID10741077
Molecular FormulaC16H17Cl2N7O3
Molecular Weight426.26 g/mol
Exact Mass425.08
IUPAC NameN,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide
SMILESNC(=O)CCN(CCC(N)=O)C(=O)c1cccc(Nc2nc(Cl)nc(Cl)n2)c1
InChIInChI=1S/C16H17Cl2N7O3/c17-14-22-15(18)24-16(23-14)21-10-3-1-2-9(8-10)13(28)25(6-4-11(19)26)7-5-12(20)27/h1-3,8H,4-7H2,(H2,19,26)(H2,20,27)(H,21,22,23,24)
InChIKeySMYAWTPRUJJHRL-UHFFFAOYSA-N
XLogP1.12
TPSA157.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide?
The IUPAC name of N,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide (CID 10741077) is N,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide.
What is the SMILES notation for N,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide?
The canonical SMILES for N,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide is NC(=O)CCN(CCC(N)=O)C(=O)c1cccc(Nc2nc(Cl)nc(Cl)n2)c1.
What is the InChIKey of N,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide?
The InChIKey is SMYAWTPRUJJHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N7O3/c17-14-22-15(18)24-16(23-14)21-10-3-1-2-9(8-10)13(28)25(6-4-11(19)26)7-5-12(20)27/h1-3,8H,4-7H2,(H2,19,26)(H2,20,27)(H,21,22,23,24).
What are the key properties of N,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide?
N,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide has a molecular weight of 426.26 g/mol, XLogP of 1.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3-amino-3-oxopropyl)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzamide is sourced from PubChem (CID 10741077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).