6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine

C16H22ClN5O — CID 72548428

IUPAC6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCOc1c(C)cnc(CN(c2cc(Cl)nc(N)n2)C(C)C)c1C
InChIInChI=1S/C16H22ClN5O/c1-9(2)22(14-6-13(17)20-16(18)21-14)8-12-11(4)15(23-5)10(3)7-19-12/h6-7,9H,8H2,1-5H3,(H2,18,20,21)
InChIKeyDJTWQQNQWWEOHP-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.15
Rot. Bonds5

About 6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine

6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 72548428) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is 6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID72548428
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC Name6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCOc1c(C)cnc(CN(c2cc(Cl)nc(N)n2)C(C)C)c1C
InChIInChI=1S/C16H22ClN5O/c1-9(2)22(14-6-13(17)20-16(18)21-14)8-12-11(4)15(23-5)10(3)7-19-12/h6-7,9H,8H2,1-5H3,(H2,18,20,21)
InChIKeyDJTWQQNQWWEOHP-UHFFFAOYSA-N
XLogP3.15
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine (CID 72548428) is 6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine is COc1c(C)cnc(CN(c2cc(Cl)nc(N)n2)C(C)C)c1C.
What is the InChIKey of 6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is DJTWQQNQWWEOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O/c1-9(2)22(14-6-13(17)20-16(18)21-14)8-12-11(4)15(23-5)10(3)7-19-12/h6-7,9H,8H2,1-5H3,(H2,18,20,21).
What are the key properties of 6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine?
6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 335.84 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 72548428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).