N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine

C14H18Cl2N4 — CID 133380368

IUPACN-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine
SMILESCc1cc(NCc2cc(Cl)c(Cl)n2C)nc(C(C)C)n1
InChIInChI=1S/C14H18Cl2N4/c1-8(2)14-18-9(3)5-12(19-14)17-7-10-6-11(15)13(16)20(10)4/h5-6,8H,7H2,1-4H3,(H,17,18,19)
InChIKeyONDAWOABWIJXMF-UHFFFAOYSA-N
MW313.23 g/mol
LogP4.17
Rot. Bonds4

About N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine

N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine (PubChem CID 133380368) has the molecular formula C14H18Cl2N4 and a molecular weight of 313.23 g/mol. Its IUPAC name is N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine
PubChem CID133380368
Molecular FormulaC14H18Cl2N4
Molecular Weight313.23 g/mol
Exact Mass312.09
IUPAC NameN-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine
SMILESCc1cc(NCc2cc(Cl)c(Cl)n2C)nc(C(C)C)n1
InChIInChI=1S/C14H18Cl2N4/c1-8(2)14-18-9(3)5-12(19-14)17-7-10-6-11(15)13(16)20(10)4/h5-6,8H,7H2,1-4H3,(H,17,18,19)
InChIKeyONDAWOABWIJXMF-UHFFFAOYSA-N
XLogP4.17
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine (CID 133380368) is N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine is Cc1cc(NCc2cc(Cl)c(Cl)n2C)nc(C(C)C)n1.
What is the InChIKey of N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is ONDAWOABWIJXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N4/c1-8(2)14-18-9(3)5-12(19-14)17-7-10-6-11(15)13(16)20(10)4/h5-6,8H,7H2,1-4H3,(H,17,18,19).
What are the key properties of N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine?
N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 313.23 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 133380368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).