2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide

C21H22Cl2N6O3 — CID 59617937

IUPAC2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)nc(N(C)CCO)n1
InChIInChI=1S/C21H22Cl2N6O3/c1-12-7-18(28-21(25-12)29(2)5-6-30)27-17-10-14(3-4-24-17)26-20(32)19-15(22)8-13(11-31)9-16(19)23/h3-4,7-10,30-31H,5-6,11H2,1-2H3,(H2,24,25,26,27,28,32)
InChIKeyFQEQQPXLLBEVKZ-UHFFFAOYSA-N
MW477.35 g/mol
LogP3.40
Rot. Bonds8

About 2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide

2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide (PubChem CID 59617937) has the molecular formula C21H22Cl2N6O3 and a molecular weight of 477.35 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide
PubChem CID59617937
Molecular FormulaC21H22Cl2N6O3
Molecular Weight477.35 g/mol
Exact Mass476.11
IUPAC Name2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)nc(N(C)CCO)n1
InChIInChI=1S/C21H22Cl2N6O3/c1-12-7-18(28-21(25-12)29(2)5-6-30)27-17-10-14(3-4-24-17)26-20(32)19-15(22)8-13(11-31)9-16(19)23/h3-4,7-10,30-31H,5-6,11H2,1-2H3,(H2,24,25,26,27,28,32)
InChIKeyFQEQQPXLLBEVKZ-UHFFFAOYSA-N
XLogP3.40
TPSA123.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide?
The IUPAC name of 2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide (CID 59617937) is 2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide is Cc1cc(Nc2cc(NC(=O)c3c(Cl)cc(CO)cc3Cl)ccn2)nc(N(C)CCO)n1.
What is the InChIKey of 2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide?
The InChIKey is FQEQQPXLLBEVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O3/c1-12-7-18(28-21(25-12)29(2)5-6-30)27-17-10-14(3-4-24-17)26-20(32)19-15(22)8-13(11-31)9-16(19)23/h3-4,7-10,30-31H,5-6,11H2,1-2H3,(H2,24,25,26,27,28,32).
What are the key properties of 2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide?
2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide has a molecular weight of 477.35 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide is sourced from PubChem (CID 59617937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).