N-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide

C16H20Cl2N6O2 — CID 54756140

IUPACN-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide
SMILESCNc1nc(Nc2cc(OC)c(C(=O)NCCCN)cc2Cl)ncc1Cl
InChIInChI=1S/C16H20Cl2N6O2/c1-20-14-11(18)8-22-16(24-14)23-12-7-13(26-2)9(6-10(12)17)15(25)21-5-3-4-19/h6-8H,3-5,19H2,1-2H3,(H,21,25)(H2,20,22,23,24)
InChIKeyXVSKSQZQYULWSG-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.66
Rot. Bonds8

About N-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide

N-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide (PubChem CID 54756140) has the molecular formula C16H20Cl2N6O2 and a molecular weight of 399.28 g/mol. Its IUPAC name is N-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide
PubChem CID54756140
Molecular FormulaC16H20Cl2N6O2
Molecular Weight399.28 g/mol
Exact Mass398.10
IUPAC NameN-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide
SMILESCNc1nc(Nc2cc(OC)c(C(=O)NCCCN)cc2Cl)ncc1Cl
InChIInChI=1S/C16H20Cl2N6O2/c1-20-14-11(18)8-22-16(24-14)23-12-7-13(26-2)9(6-10(12)17)15(25)21-5-3-4-19/h6-8H,3-5,19H2,1-2H3,(H,21,25)(H2,20,22,23,24)
InChIKeyXVSKSQZQYULWSG-UHFFFAOYSA-N
XLogP2.66
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide?
The IUPAC name of N-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide (CID 54756140) is N-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide.
What is the SMILES notation for N-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide?
The canonical SMILES for N-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide is CNc1nc(Nc2cc(OC)c(C(=O)NCCCN)cc2Cl)ncc1Cl.
What is the InChIKey of N-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide?
The InChIKey is XVSKSQZQYULWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N6O2/c1-20-14-11(18)8-22-16(24-14)23-12-7-13(26-2)9(6-10(12)17)15(25)21-5-3-4-19/h6-8H,3-5,19H2,1-2H3,(H,21,25)(H2,20,22,23,24).
What are the key properties of N-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide?
N-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide has a molecular weight of 399.28 g/mol, XLogP of 2.66, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxybenzamide is sourced from PubChem (CID 54756140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).