5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

C20H25N9 — CID 166611747

IUPAC5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESCN(C)c1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1
InChIInChI=1S/C20H25N9/c1-27(2)20-24-11-15(12-25-20)14-4-3-5-16(10-14)28-6-8-29(9-7-28)17-13-23-19(22)26-18(17)21/h3-5,10-13H,6-9H2,1-2H3,(H4,21,22,23,26)
InChIKeyVBUAFEAGFBRUGD-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.49
Rot. Bonds4

About 5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 166611747) has the molecular formula C20H25N9 and a molecular weight of 391.48 g/mol. Its IUPAC name is 5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID166611747
Molecular FormulaC20H25N9
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC Name5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESCN(C)c1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1
InChIInChI=1S/C20H25N9/c1-27(2)20-24-11-15(12-25-20)14-4-3-5-16(10-14)28-6-8-29(9-7-28)17-13-23-19(22)26-18(17)21/h3-5,10-13H,6-9H2,1-2H3,(H4,21,22,23,26)
InChIKeyVBUAFEAGFBRUGD-UHFFFAOYSA-N
XLogP1.49
TPSA113.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (CID 166611747) is 5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is CN(C)c1ncc(-c2cccc(N3CCN(c4cnc(N)nc4N)CC3)c2)cn1.
What is the InChIKey of 5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is VBUAFEAGFBRUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9/c1-27(2)20-24-11-15(12-25-20)14-4-3-5-16(10-14)28-6-8-29(9-7-28)17-13-23-19(22)26-18(17)21/h3-5,10-13H,6-9H2,1-2H3,(H4,21,22,23,26).
What are the key properties of 5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 391.48 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[2-(dimethylamino)pyrimidin-5-yl]phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166611747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).