5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine

C27H33N5O2S — CID 70643669

IUPAC5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine
SMILESCCCCC(C)Nc1nc(NCc2ccc(OC)c(OC)c2)nc(C)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H33N5O2S/c1-6-7-10-17(2)29-25-24(26-31-20-11-8-9-12-23(20)35-26)18(3)30-27(32-25)28-16-19-13-14-21(33-4)22(15-19)34-5/h8-9,11-15,17H,6-7,10,16H2,1-5H3,(H2,28,29,30,32)
InChIKeyGEGKGQDTMSNYTA-UHFFFAOYSA-N
MW491.66 g/mol
LogP6.68
Rot. Bonds11

About 5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine

5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine (PubChem CID 70643669) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine
PubChem CID70643669
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine
SMILESCCCCC(C)Nc1nc(NCc2ccc(OC)c(OC)c2)nc(C)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H33N5O2S/c1-6-7-10-17(2)29-25-24(26-31-20-11-8-9-12-23(20)35-26)18(3)30-27(32-25)28-16-19-13-14-21(33-4)22(15-19)34-5/h8-9,11-15,17H,6-7,10,16H2,1-5H3,(H2,28,29,30,32)
InChIKeyGEGKGQDTMSNYTA-UHFFFAOYSA-N
XLogP6.68
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine (CID 70643669) is 5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine is CCCCC(C)Nc1nc(NCc2ccc(OC)c(OC)c2)nc(C)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine?
The InChIKey is GEGKGQDTMSNYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-6-7-10-17(2)29-25-24(26-31-20-11-8-9-12-23(20)35-26)18(3)30-27(32-25)28-16-19-13-14-21(33-4)22(15-19)34-5/h8-9,11-15,17H,6-7,10,16H2,1-5H3,(H2,28,29,30,32).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine?
5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine has a molecular weight of 491.66 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-hexan-2-yl-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 70643669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).