4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine

C20H29Cl2N5 — CID 11223594

IUPAC4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nccc(NCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H29Cl2N5/c1-4-27(5-2)12-6-7-15(3)25-20-23-11-10-19(26-20)24-14-16-8-9-17(21)13-18(16)22/h8-11,13,15H,4-7,12,14H2,1-3H3,(H2,23,24,25,26)
InChIKeySTXUPEUBCKDDQA-UHFFFAOYSA-N
MW410.39 g/mol
LogP5.32
Rot. Bonds11

About 4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine

4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine (PubChem CID 11223594) has the molecular formula C20H29Cl2N5 and a molecular weight of 410.39 g/mol. Its IUPAC name is 4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine
PubChem CID11223594
Molecular FormulaC20H29Cl2N5
Molecular Weight410.39 g/mol
Exact Mass409.18
IUPAC Name4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nccc(NCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C20H29Cl2N5/c1-4-27(5-2)12-6-7-15(3)25-20-23-11-10-19(26-20)24-14-16-8-9-17(21)13-18(16)22/h8-11,13,15H,4-7,12,14H2,1-3H3,(H2,23,24,25,26)
InChIKeySTXUPEUBCKDDQA-UHFFFAOYSA-N
XLogP5.32
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.39
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine (CID 11223594) is 4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine is CCN(CC)CCCC(C)Nc1nccc(NCc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine?
The InChIKey is STXUPEUBCKDDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N5/c1-4-27(5-2)12-6-7-15(3)25-20-23-11-10-19(26-20)24-14-16-8-9-17(21)13-18(16)22/h8-11,13,15H,4-7,12,14H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine?
4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine has a molecular weight of 410.39 g/mol, XLogP of 5.32, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2,4-dichlorophenyl)methyl]-2-N-[5-(diethylamino)pentan-2-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11223594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).