4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine

C15H30N6 — CID 150499676

IUPAC4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine
SMILESCN[C@H]1CCN(C2=CC(N)(CCC(C)(C)C)N=C(N)N2)C1
InChIInChI=1S/C15H30N6/c1-14(2,3)6-7-15(17)9-12(19-13(16)20-15)21-8-5-11(10-21)18-4/h9,11,18H,5-8,10,17H2,1-4H3,(H3,16,19,20)/t11-,15?/m0/s1
InChIKeyHXNVMWRBJYCBCG-VPHXOMNUSA-N
MW294.45 g/mol
LogP0.52
Rot. Bonds4

About 4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine

4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine (PubChem CID 150499676) has the molecular formula C15H30N6 and a molecular weight of 294.45 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine
PubChem CID150499676
Molecular FormulaC15H30N6
Molecular Weight294.45 g/mol
Exact Mass294.25
IUPAC Name4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine
SMILESCN[C@H]1CCN(C2=CC(N)(CCC(C)(C)C)N=C(N)N2)C1
InChIInChI=1S/C15H30N6/c1-14(2,3)6-7-15(17)9-12(19-13(16)20-15)21-8-5-11(10-21)18-4/h9,11,18H,5-8,10,17H2,1-4H3,(H3,16,19,20)/t11-,15?/m0/s1
InChIKeyHXNVMWRBJYCBCG-VPHXOMNUSA-N
XLogP0.52
TPSA91.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine (CID 150499676) is 4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine is CN[C@H]1CCN(C2=CC(N)(CCC(C)(C)C)N=C(N)N2)C1.
What is the InChIKey of 4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine?
The InChIKey is HXNVMWRBJYCBCG-VPHXOMNUSA-N. The full InChI is InChI=1S/C15H30N6/c1-14(2,3)6-7-15(17)9-12(19-13(16)20-15)21-8-5-11(10-21)18-4/h9,11,18H,5-8,10,17H2,1-4H3,(H3,16,19,20)/t11-,15?/m0/s1.
What are the key properties of 4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine?
4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine has a molecular weight of 294.45 g/mol, XLogP of 0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 150499676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).