4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine

C18H31N5O — CID 171994661

IUPAC4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine
SMILESCN(C)c1cc(N(C)C2CCCN(CC3CCCOC3)C2)ncn1
InChIInChI=1S/C18H31N5O/c1-21(2)17-10-18(20-14-19-17)22(3)16-7-4-8-23(12-16)11-15-6-5-9-24-13-15/h10,14-16H,4-9,11-13H2,1-3H3
InChIKeyDQJOUNUUBNOBFJ-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.87
Rot. Bonds5

About 4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine

4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine (PubChem CID 171994661) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine
PubChem CID171994661
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine
SMILESCN(C)c1cc(N(C)C2CCCN(CC3CCCOC3)C2)ncn1
InChIInChI=1S/C18H31N5O/c1-21(2)17-10-18(20-14-19-17)22(3)16-7-4-8-23(12-16)11-15-6-5-9-24-13-15/h10,14-16H,4-9,11-13H2,1-3H3
InChIKeyDQJOUNUUBNOBFJ-UHFFFAOYSA-N
XLogP1.87
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine (CID 171994661) is 4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine is CN(C)c1cc(N(C)C2CCCN(CC3CCCOC3)C2)ncn1.
What is the InChIKey of 4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine?
The InChIKey is DQJOUNUUBNOBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-21(2)17-10-18(20-14-19-17)22(3)16-7-4-8-23(12-16)11-15-6-5-9-24-13-15/h10,14-16H,4-9,11-13H2,1-3H3.
What are the key properties of 4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine?
4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine has a molecular weight of 333.48 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N,6-N-trimethyl-4-N-[1-(oxan-3-ylmethyl)piperidin-3-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 171994661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).