4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine

C26H30Cl4N8 — CID 98574411

IUPAC4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESClCCN(CCCl)c1ccc(/C=N\Nc2nccc(N/N=C/c3ccc(N(CCCl)CCCl)cc3)n2)cc1
InChIInChI=1S/C26H30Cl4N8/c27-10-15-37(16-11-28)23-5-1-21(2-6-23)19-32-35-25-9-14-31-26(34-25)36-33-20-22-3-7-24(8-4-22)38(17-12-29)18-13-30/h1-9,14,19-20H,10-13,15-18H2,(H2,31,34,35,36)/b32-19+,33-20-
InChIKeyASNHZFHNZPSPTK-LFMVBXFPSA-N
MW596.39 g/mol
LogP5.94
Rot. Bonds16

About 4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine

4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine (PubChem CID 98574411) has the molecular formula C26H30Cl4N8 and a molecular weight of 596.39 g/mol. Its IUPAC name is 4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine
PubChem CID98574411
Molecular FormulaC26H30Cl4N8
Molecular Weight596.39 g/mol
Exact Mass594.13
IUPAC Name4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESClCCN(CCCl)c1ccc(/C=N\Nc2nccc(N/N=C/c3ccc(N(CCCl)CCCl)cc3)n2)cc1
InChIInChI=1S/C26H30Cl4N8/c27-10-15-37(16-11-28)23-5-1-21(2-6-23)19-32-35-25-9-14-31-26(34-25)36-33-20-22-3-7-24(8-4-22)38(17-12-29)18-13-30/h1-9,14,19-20H,10-13,15-18H2,(H2,31,34,35,36)/b32-19+,33-20-
InChIKeyASNHZFHNZPSPTK-LFMVBXFPSA-N
XLogP5.94
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.39
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine (CID 98574411) is 4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine is ClCCN(CCCl)c1ccc(/C=N\Nc2nccc(N/N=C/c3ccc(N(CCCl)CCCl)cc3)n2)cc1.
What is the InChIKey of 4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine?
The InChIKey is ASNHZFHNZPSPTK-LFMVBXFPSA-N. The full InChI is InChI=1S/C26H30Cl4N8/c27-10-15-37(16-11-28)23-5-1-21(2-6-23)19-32-35-25-9-14-31-26(34-25)36-33-20-22-3-7-24(8-4-22)38(17-12-29)18-13-30/h1-9,14,19-20H,10-13,15-18H2,(H2,31,34,35,36)/b32-19+,33-20-.
What are the key properties of 4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine?
4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 596.39 g/mol, XLogP of 5.94, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(E)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 98574411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).