6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine

C15H27N5 — CID 57394627

IUPAC6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine
SMILESCN1CC[C@H](Nc2cc(NCCC(C)(C)C)ncn2)C1
InChIInChI=1S/C15H27N5/c1-15(2,3)6-7-16-13-9-14(18-11-17-13)19-12-5-8-20(4)10-12/h9,11-12H,5-8,10H2,1-4H3,(H2,16,17,18,19)/t12-/m0/s1
InChIKeyOLCNBOCRDXBMDY-LBPRGKRZSA-N
MW277.42 g/mol
LogP2.44
Rot. Bonds5

About 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine

6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine (PubChem CID 57394627) has the molecular formula C15H27N5 and a molecular weight of 277.42 g/mol. Its IUPAC name is 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine
PubChem CID57394627
Molecular FormulaC15H27N5
Molecular Weight277.42 g/mol
Exact Mass277.23
IUPAC Name6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine
SMILESCN1CC[C@H](Nc2cc(NCCC(C)(C)C)ncn2)C1
InChIInChI=1S/C15H27N5/c1-15(2,3)6-7-16-13-9-14(18-11-17-13)19-12-5-8-20(4)10-12/h9,11-12H,5-8,10H2,1-4H3,(H2,16,17,18,19)/t12-/m0/s1
InChIKeyOLCNBOCRDXBMDY-LBPRGKRZSA-N
XLogP2.44
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine (CID 57394627) is 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine is CN1CC[C@H](Nc2cc(NCCC(C)(C)C)ncn2)C1.
What is the InChIKey of 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine?
The InChIKey is OLCNBOCRDXBMDY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H27N5/c1-15(2,3)6-7-16-13-9-14(18-11-17-13)19-12-5-8-20(4)10-12/h9,11-12H,5-8,10H2,1-4H3,(H2,16,17,18,19)/t12-/m0/s1.
What are the key properties of 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine?
6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine has a molecular weight of 277.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3,3-dimethylbutyl)-4-N-[(3S)-1-methylpyrrolidin-3-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 57394627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).